SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8fza-199b0101/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.........))))............._ chain: 1: _.......(((.................)))_ nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 1, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 0, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 7, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 29 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (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: 1 Temperature: 0.964286 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (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: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (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: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (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: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (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: 1 Temperature: 1.221429 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (S_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: 1.285714 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 138.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 138.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 251.375 (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: 2 Temperature: 0.900000 Total energy: -58.051849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.051849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.443358 (E_RNA) where: Base-Base interactions energy: -75.723 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.841 local terms energy: -78.878857 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 97.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -97.398838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.398838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.858138 (E_RNA) where: Base-Base interactions energy: -43.875 where: short stacking energy: -32.623 Base-Backbone interact. energy: 0.336 local terms energy: -78.319042 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 24.459 (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: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -64.522163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.251515 (E_RNA) where: Base-Base interactions energy: -48.453 where: short stacking energy: -25.734 Base-Backbone interact. energy: -0.365 local terms energy: -68.433054 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 52.729 (S_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: 1.092857 Total energy: -68.539435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.539435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.310905 (E_RNA) where: Base-Base interactions energy: -44.637 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.125 local terms energy: -69.548479 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 45.771 (S_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: 1.157143 Total energy: -30.651935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.651935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.805591 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.382 local terms energy: -70.446254 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 88.154 (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: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -52.398879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.398879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.268222 (E_RNA) where: Base-Base interactions energy: -40.078 where: short stacking energy: -18.930 Base-Backbone interact. energy: -0.731 local terms energy: -57.459529 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: 6.131 Dist. restrs. and SS energy: 45.869 (S_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: 1.285714 Total energy: -81.575107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.575107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.062715 (E_RNA) where: Base-Base interactions energy: -52.346 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.598 local terms energy: -49.119135 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -0.510 tors. eta vs tors. theta energy: 2.796 Dist. restrs. and SS energy: 20.488 (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: 2 Temperature: 1.350000 Total energy: -55.586914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.586914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.271911 (E_RNA) where: Base-Base interactions energy: -31.785 where: short stacking energy: -11.007 Base-Backbone interact. energy: -0.102 local terms energy: -55.384908 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 31.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -195.620252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.620252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.837351 (E_RNA) where: Base-Base interactions energy: -116.385 where: short stacking energy: -52.587 Base-Backbone interact. energy: 1.807 local terms energy: -94.260079 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 13.217 (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: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -160.319113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.319113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.391285 (E_RNA) where: Base-Base interactions energy: -104.459 where: short stacking energy: -52.857 Base-Backbone interact. energy: -1.352 local terms energy: -64.579885 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 10.072 (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: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -137.761304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.761304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.331852 (E_RNA) where: Base-Base interactions energy: -90.110 where: short stacking energy: -45.161 Base-Backbone interact. energy: 0.893 local terms energy: -79.114526 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 30.571 (S_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: 3 Temperature: 1.092857 Total energy: -169.460919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.460919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.105919 (E_RNA) where: Base-Base interactions energy: -106.721 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.228 local terms energy: -71.157618 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -102.221354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.221354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.653841 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -26.872 Base-Backbone interact. energy: -0.946 local terms energy: -67.503654 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 30.432 (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: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -114.636835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.636835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.202672 (E_RNA) where: Base-Base interactions energy: -56.636 where: short stacking energy: -25.234 Base-Backbone interact. energy: 0.849 local terms energy: -69.415761 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 10.566 (S_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: 1.285714 Total energy: -90.718184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.718184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.772680 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -40.963 Base-Backbone interact. energy: -0.420 local terms energy: -52.531036 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 15.054 (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: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -85.907265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.907265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.384480 (E_RNA) where: Base-Base interactions energy: -49.847 where: short stacking energy: -24.302 Base-Backbone interact. energy: 1.378 local terms energy: -50.915273 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: 3.670 Dist. restrs. and SS energy: 13.477 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -220.014987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.014987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.851055 (E_RNA) where: Base-Base interactions energy: -132.312 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.762 local terms energy: -89.777335 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 2.836 (S_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: 4 Temperature: 0.964286 Total energy: -172.677127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.677127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.022830 (E_RNA) where: Base-Base interactions energy: -104.549 where: short stacking energy: -52.883 Base-Backbone interact. energy: -0.503 local terms energy: -74.969969 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 7.346 (S_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: 4 Temperature: 1.028571 Total energy: -195.969784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.969784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.282598 (E_RNA) where: Base-Base interactions energy: -128.836 where: short stacking energy: -52.241 Base-Backbone interact. energy: 1.441 local terms energy: -71.886837 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -140.751055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.751055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388072 (E_RNA) where: Base-Base interactions energy: -77.771 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.044 local terms energy: -82.573884 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 19.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -121.405379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.405379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.981739 (E_RNA) where: Base-Base interactions energy: -57.666 where: short stacking energy: -33.553 Base-Backbone interact. energy: 0.226 local terms energy: -74.541429 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 10.576 (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: 4 Temperature: 1.221429 Total energy: -106.813667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.813667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.983101 (E_RNA) where: Base-Base interactions energy: -60.907 where: short stacking energy: -23.364 Base-Backbone interact. energy: 0.494 local terms energy: -66.570122 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 20.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -131.760359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.341269 (E_RNA) where: Base-Base interactions energy: -62.243 where: short stacking energy: -28.357 Base-Backbone interact. energy: -0.061 local terms energy: -82.037427 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -125.714313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.714313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.202526 (E_RNA) where: Base-Base interactions energy: -78.389 where: short stacking energy: -46.411 Base-Backbone interact. energy: 0.644 local terms energy: -55.457372 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -223.483852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.483852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.965009 (E_RNA) where: Base-Base interactions energy: -148.239 where: short stacking energy: -66.739 Base-Backbone interact. energy: 0.221 local terms energy: -83.946415 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -212.482110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.482110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.969240 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -63.946 Base-Backbone interact. energy: -0.620 local terms energy: -85.619572 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -177.123284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.123284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.500862 (E_RNA) where: Base-Base interactions energy: -110.801 where: short stacking energy: -40.806 Base-Backbone interact. energy: -0.910 local terms energy: -68.789892 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -144.335483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.335483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.642345 (E_RNA) where: Base-Base interactions energy: -100.470 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.263 local terms energy: -68.910018 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 25.307 (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: 7 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -109.591337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.136851 (E_RNA) where: Base-Base interactions energy: -47.220 where: short stacking energy: -16.439 Base-Backbone interact. energy: -0.885 local terms energy: -70.031665 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -134.727091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.727091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.416506 (E_RNA) where: Base-Base interactions energy: -81.354 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.892 local terms energy: -63.170775 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -134.399848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.399848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.501873 (E_RNA) where: Base-Base interactions energy: -79.701 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.395 local terms energy: -68.405732 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 14.102 (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: 6 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -132.040398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.040398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.026058 (E_RNA) where: Base-Base interactions energy: -76.980 where: short stacking energy: -38.265 Base-Backbone interact. energy: -0.585 local terms energy: -63.461085 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -235.503803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.503803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.317596 (E_RNA) where: Base-Base interactions energy: -143.056 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.105 local terms energy: -98.156720 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -216.383172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.383172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.667002 (E_RNA) where: Base-Base interactions energy: -150.136 where: short stacking energy: -62.570 Base-Backbone interact. energy: -0.018 local terms energy: -69.513510 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -207.808117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.808117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.216366 (E_RNA) where: Base-Base interactions energy: -125.199 where: short stacking energy: -61.975 Base-Backbone interact. energy: -0.218 local terms energy: -85.799781 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 3.408 (S_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: 6 Temperature: 1.092857 Total energy: -164.748829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.748829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.755962 (E_RNA) where: Base-Base interactions energy: -119.645 where: short stacking energy: -39.938 Base-Backbone interact. energy: 1.275 local terms energy: -70.385688 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 24.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -134.715052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.715052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.230829 (E_RNA) where: Base-Base interactions energy: -80.769 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.337 local terms energy: -66.124681 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 12.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -115.515242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.515242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.562863 (E_RNA) where: Base-Base interactions energy: -66.304 where: short stacking energy: -29.562 Base-Backbone interact. energy: -0.729 local terms energy: -55.529798 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -120.761289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.761289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.650875 (E_RNA) where: Base-Base interactions energy: -74.682 where: short stacking energy: -31.897 Base-Backbone interact. energy: 3.857 local terms energy: -58.826254 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: 7.890 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -126.675059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.675059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.089349 (E_RNA) where: Base-Base interactions energy: -84.136 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.512 local terms energy: -57.441479 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: 1.170 Dist. restrs. and SS energy: 15.414 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -238.563133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.563133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.754399 (E_RNA) where: Base-Base interactions energy: -146.524 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.105 local terms energy: -96.125376 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 4.191 (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: 4 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -226.588855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.588855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.968283 (E_RNA) where: Base-Base interactions energy: -148.617 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.781 local terms energy: -81.570279 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -220.450963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.450963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.260261 (E_RNA) where: Base-Base interactions energy: -142.390 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.250 local terms energy: -83.619807 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 5.809 (S_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: 7 Temperature: 1.092857 Total energy: -177.386243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.386243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.715041 (E_RNA) where: Base-Base interactions energy: -130.917 where: short stacking energy: -43.325 Base-Backbone interact. energy: 1.214 local terms energy: -62.011822 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 14.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -161.735550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.735550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.937410 (E_RNA) where: Base-Base interactions energy: -99.192 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.428 local terms energy: -75.317276 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 13.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -136.582638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.582638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.884060 (E_RNA) where: Base-Base interactions energy: -81.773 where: short stacking energy: -33.988 Base-Backbone interact. energy: -1.183 local terms energy: -60.927956 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -136.291797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.291797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.303935 (E_RNA) where: Base-Base interactions energy: -73.197 where: short stacking energy: -31.359 Base-Backbone interact. energy: 0.643 local terms energy: -69.750168 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -144.656755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.656755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.707056 (E_RNA) where: Base-Base interactions energy: -89.993 where: short stacking energy: -40.945 Base-Backbone interact. energy: 1.489 local terms energy: -66.202831 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 10.050 (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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -222.477452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.477452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.668471 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -57.586 Base-Backbone interact. energy: -0.662 local terms energy: -87.072238 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 4.191 (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: 1 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -247.510269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.510269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.641918 (E_RNA) where: Base-Base interactions energy: -157.051 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.334 local terms energy: -95.257087 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -188.355336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.355336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.295566 (E_RNA) where: Base-Base interactions energy: -129.562 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.739 local terms energy: -71.994391 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -202.489487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.489487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.150019 (E_RNA) where: Base-Base interactions energy: -125.231 where: short stacking energy: -70.417 Base-Backbone interact. energy: 0.731 local terms energy: -86.650206 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -145.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.540088 (E_RNA) where: Base-Base interactions energy: -93.499 where: short stacking energy: -39.030 Base-Backbone interact. energy: -0.684 local terms energy: -64.357560 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 13.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -158.531280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.531280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.549306 (E_RNA) where: Base-Base interactions energy: -104.779 where: short stacking energy: -56.040 Base-Backbone interact. energy: 0.388 local terms energy: -69.157830 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 15.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -150.148870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.148870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.502516 (E_RNA) where: Base-Base interactions energy: -85.945 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.157 local terms energy: -72.401081 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -116.419711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.419711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.083687 (E_RNA) where: Base-Base interactions energy: -72.700 where: short stacking energy: -30.611 Base-Backbone interact. energy: -0.863 local terms energy: -52.520345 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 9.664 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -204.400241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.400241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.439475 (E_RNA) where: Base-Base interactions energy: -121.364 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.051 local terms energy: -86.024765 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 3.039 (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: 1 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -254.215588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212991 (E_RNA) where: Base-Base interactions energy: -158.915 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.854 local terms energy: -99.443774 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 4.997 (S_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: 9 Temperature: 1.028571 Total energy: -194.092826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.092826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.643235 (E_RNA) where: Base-Base interactions energy: -138.722 where: short stacking energy: -46.989 Base-Backbone interact. energy: -1.529 local terms energy: -67.392480 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 13.550 (S_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: 9 Temperature: 1.092857 Total energy: -194.153974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.153974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.887968 (E_RNA) where: Base-Base interactions energy: -119.447 where: short stacking energy: -58.944 Base-Backbone interact. energy: -0.403 local terms energy: -81.037103 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 6.734 (S_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: 9 Temperature: 1.157143 Total energy: -163.630676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.630676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.580963 (E_RNA) where: Base-Base interactions energy: -97.258 where: short stacking energy: -40.048 Base-Backbone interact. energy: -0.559 local terms energy: -74.764581 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -149.982472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.982472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.419191 (E_RNA) where: Base-Base interactions energy: -97.082 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.564 local terms energy: -61.773298 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -160.476001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.476001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.779906 (E_RNA) where: Base-Base interactions energy: -104.420 where: short stacking energy: -48.132 Base-Backbone interact. energy: -2.646 local terms energy: -67.714212 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 14.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -110.644765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.644765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.755324 (E_RNA) where: Base-Base interactions energy: -61.252 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.782 local terms energy: -58.722002 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 10.111 (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: 10 Temperature: 0.900000 Total energy: -250.779238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.779238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.548046 (E_RNA) where: Base-Base interactions energy: -165.438 where: short stacking energy: -74.950 Base-Backbone interact. energy: -0.331 local terms energy: -90.778742 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 5.769 (S_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: 10 Temperature: 0.964286 Total energy: -222.432723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.432723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.735352 (E_RNA) where: Base-Base interactions energy: -127.153 where: short stacking energy: -64.855 Base-Backbone interact. energy: -0.113 local terms energy: -97.469426 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 2.303 (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: 2 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -207.385026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.385026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.428632 (E_RNA) where: Base-Base interactions energy: -127.245 where: short stacking energy: -65.417 Base-Backbone interact. energy: -0.001 local terms energy: -89.182894 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 9.044 (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: 3 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -188.926520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.926520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.358473 (E_RNA) where: Base-Base interactions energy: -115.339 where: short stacking energy: -45.166 Base-Backbone interact. energy: -1.396 local terms energy: -87.624266 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 15.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -179.873687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.873687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.519461 (E_RNA) where: Base-Base interactions energy: -116.258 where: short stacking energy: -49.908 Base-Backbone interact. energy: -1.918 local terms energy: -75.343613 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 13.646 (S_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: 10 Temperature: 1.221429 Total energy: -156.625608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.987163 (E_RNA) where: Base-Base interactions energy: -98.288 where: short stacking energy: -51.007 Base-Backbone interact. energy: -0.472 local terms energy: -65.227533 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 7.362 (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: 10 Temperature: 1.285714 Total energy: -141.321082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.321082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.368933 (E_RNA) where: Base-Base interactions energy: -78.481 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.522 local terms energy: -78.365589 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 16.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -109.912694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.912694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.394601 (E_RNA) where: Base-Base interactions energy: -70.683 where: short stacking energy: -26.954 Base-Backbone interact. energy: 0.959 local terms energy: -50.671158 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: 3.490 Dist. restrs. and SS energy: 10.482 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -247.654472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.654472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.007173 (E_RNA) where: Base-Base interactions energy: -167.448 where: short stacking energy: -74.155 Base-Backbone interact. energy: -1.071 local terms energy: -87.487626 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -230.774064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.774064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375367 (E_RNA) where: Base-Base interactions energy: -149.634 where: short stacking energy: -57.853 Base-Backbone interact. energy: -1.051 local terms energy: -86.690669 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -208.026524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.026524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.351917 (E_RNA) where: Base-Base interactions energy: -134.172 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.254 local terms energy: -83.925939 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 10.325 (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: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -179.611229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.611229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.893830 (E_RNA) where: Base-Base interactions energy: -112.520 where: short stacking energy: -56.694 Base-Backbone interact. energy: -0.987 local terms energy: -82.386732 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 16.283 (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: 3 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -180.359833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.359833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.196256 (E_RNA) where: Base-Base interactions energy: -113.869 where: short stacking energy: -46.495 Base-Backbone interact. energy: -2.944 local terms energy: -80.383457 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 16.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -152.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.884164 (E_RNA) where: Base-Base interactions energy: -93.216 where: short stacking energy: -33.751 Base-Backbone interact. energy: 1.039 local terms energy: -75.707341 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 15.359 (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: 6 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -133.014489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.014489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.226717 (E_RNA) where: Base-Base interactions energy: -76.966 where: short stacking energy: -27.048 Base-Backbone interact. energy: -0.038 local terms energy: -62.223197 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -121.463930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.463930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.526269 (E_RNA) where: Base-Base interactions energy: -82.643 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.049 local terms energy: -49.834229 where: bonds (distance) C4'-P energy: -8.229 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: 7.977 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -257.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.581507 (E_RNA) where: Base-Base interactions energy: -177.217 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.141 local terms energy: -87.223402 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 6.763 (S_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: 12 Temperature: 0.964286 Total energy: -223.415667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.415667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.513464 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -57.351 Base-Backbone interact. energy: -0.165 local terms energy: -87.936682 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 6.098 (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: 12 Temperature: 1.028571 Total energy: -212.132980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.132980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.884585 (E_RNA) where: Base-Base interactions energy: -135.629 where: short stacking energy: -69.396 Base-Backbone interact. energy: -1.171 local terms energy: -84.084546 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 8.752 (S_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: 12 Temperature: 1.092857 Total energy: -184.413522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.413522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.636208 (E_RNA) where: Base-Base interactions energy: -118.680 where: short stacking energy: -47.288 Base-Backbone interact. energy: 0.580 local terms energy: -77.535826 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 11.223 (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: 8 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -193.336837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.336837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.067570 (E_RNA) where: Base-Base interactions energy: -126.603 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.971 local terms energy: -78.493335 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 12.731 (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: 3 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -174.731442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.731442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.905509 (E_RNA) where: Base-Base interactions energy: -123.614 where: short stacking energy: -37.974 Base-Backbone interact. energy: 2.806 local terms energy: -67.097628 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: 2.785 Dist. restrs. and SS energy: 13.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -137.903037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.903037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.268683 (E_RNA) where: Base-Base interactions energy: -84.806 where: short stacking energy: -41.528 Base-Backbone interact. energy: 1.774 local terms energy: -60.237092 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 5.366 (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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -115.328020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.328020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.679554 (E_RNA) where: Base-Base interactions energy: -72.488 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.288 local terms energy: -49.903696 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: 7.444 Dist. restrs. and SS energy: 7.352 (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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -267.362481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.362481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.859777 (E_RNA) where: Base-Base interactions energy: -181.948 where: short stacking energy: -77.739 Base-Backbone interact. energy: -0.588 local terms energy: -93.324185 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 8.497 (S_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: 13 Temperature: 0.964286 Total energy: -217.805253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.533871 (E_RNA) where: Base-Base interactions energy: -139.545 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.263 local terms energy: -87.726255 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 9.729 (S_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: 1.028571 Total energy: -220.724398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.724398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.831969 (E_RNA) where: Base-Base interactions energy: -130.791 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.204 local terms energy: -94.837421 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -206.164509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.164509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.518946 (E_RNA) where: Base-Base interactions energy: -138.318 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.507 local terms energy: -81.693915 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 14.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -180.184051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.184051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.736048 (E_RNA) where: Base-Base interactions energy: -123.388 where: short stacking energy: -50.291 Base-Backbone interact. energy: -1.118 local terms energy: -64.230679 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -145.147727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.147727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.849293 (E_RNA) where: Base-Base interactions energy: -93.580 where: short stacking energy: -39.950 Base-Backbone interact. energy: -0.837 local terms energy: -63.432266 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 12.702 (S_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: 13 Temperature: 1.285714 Total energy: -151.486219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.486219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.070501 (E_RNA) where: Base-Base interactions energy: -109.608 where: short stacking energy: -36.083 Base-Backbone interact. energy: -1.607 local terms energy: -55.855968 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 15.584 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -104.525772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809170 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -19.560 Base-Backbone interact. energy: 0.574 local terms energy: -49.447443 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: 5.693 Dist. restrs. and SS energy: 8.283 (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: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -259.501553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.501553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.063369 (E_RNA) where: Base-Base interactions energy: -179.315 where: short stacking energy: -80.325 Base-Backbone interact. energy: 1.539 local terms energy: -92.287527 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -224.531008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.531008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.695334 (E_RNA) where: Base-Base interactions energy: -148.381 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.190 local terms energy: -89.124727 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 13.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -223.159878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.159878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.462526 (E_RNA) where: Base-Base interactions energy: -146.340 where: short stacking energy: -68.868 Base-Backbone interact. energy: -1.232 local terms energy: -88.890108 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -198.126806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.126806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.237304 (E_RNA) where: Base-Base interactions energy: -123.951 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.656 local terms energy: -79.630659 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 6.110 (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: 14 Temperature: 1.157143 Total energy: -171.958173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.958173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.645692 (E_RNA) where: Base-Base interactions energy: -119.083 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.422 local terms energy: -67.141007 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 14.688 (S_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: 14 Temperature: 1.221429 Total energy: -161.147036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.147036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.169231 (E_RNA) where: Base-Base interactions energy: -102.492 where: short stacking energy: -43.641 Base-Backbone interact. energy: 0.348 local terms energy: -67.025441 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 8.022 (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: 7 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -124.788484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.788484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.136265 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -32.857 Base-Backbone interact. energy: -0.831 local terms energy: -60.555586 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: 3.898 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -137.560702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.560702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.531509 (E_RNA) where: Base-Base interactions energy: -97.124 where: short stacking energy: -39.021 Base-Backbone interact. energy: 0.609 local terms energy: -54.015790 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: 1.927 Dist. restrs. and SS energy: 12.971 (S_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: 15 Temperature: 0.900000 Total energy: -251.419982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.419982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.422806 (E_RNA) where: Base-Base interactions energy: -164.234 where: short stacking energy: -73.563 Base-Backbone interact. energy: -0.359 local terms energy: -93.829648 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -237.492797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.492797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.197168 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.240 local terms energy: -86.522602 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -206.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.365995 (E_RNA) where: Base-Base interactions energy: -141.732 where: short stacking energy: -59.412 Base-Backbone interact. energy: 0.263 local terms energy: -80.897415 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 15.716 (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: 5 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -181.264734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.264734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.074644 (E_RNA) where: Base-Base interactions energy: -117.199 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.589 local terms energy: -77.287491 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 13.810 (S_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: 1.157143 Total energy: -195.939459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.939459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.344124 (E_RNA) where: Base-Base interactions energy: -133.774 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.002 local terms energy: -68.567508 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -193.299472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.299472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.214882 (E_RNA) where: Base-Base interactions energy: -118.848 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.612 local terms energy: -83.755194 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -135.588652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.588652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.984572 (E_RNA) where: Base-Base interactions energy: -92.019 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.772 local terms energy: -58.193886 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 15.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -132.598623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.598623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.268580 (E_RNA) where: Base-Base interactions energy: -72.820 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.414 local terms energy: -65.034553 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 5.670 (S_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: 16 Temperature: 0.900000 Total energy: -263.295504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.295504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.910744 (E_RNA) where: Base-Base interactions energy: -177.728 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.340 local terms energy: -89.843301 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 4.615 (S_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: 16 Temperature: 0.964286 Total energy: -231.683164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.683164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.405084 (E_RNA) where: Base-Base interactions energy: -149.607 where: short stacking energy: -70.237 Base-Backbone interact. energy: -0.135 local terms energy: -87.662877 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -223.002425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.441153 (E_RNA) where: Base-Base interactions energy: -142.087 where: short stacking energy: -67.076 Base-Backbone interact. energy: 0.223 local terms energy: -97.578090 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 16.439 (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: 5 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -180.052134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.052134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.335956 (E_RNA) where: Base-Base interactions energy: -118.072 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.736 local terms energy: -71.527756 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 10.284 (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: 2 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -200.525615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.525615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.398695 (E_RNA) where: Base-Base interactions energy: -131.679 where: short stacking energy: -68.103 Base-Backbone interact. energy: -1.039 local terms energy: -74.681000 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -162.653402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.653402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.264684 (E_RNA) where: Base-Base interactions energy: -107.361 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.829 local terms energy: -57.073992 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -134.678726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.678726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.688800 (E_RNA) where: Base-Base interactions energy: -91.550 where: short stacking energy: -40.163 Base-Backbone interact. energy: -0.176 local terms energy: -61.963310 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 1.909 Dist. restrs. and SS energy: 19.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -130.012307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.012307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.484681 (E_RNA) where: Base-Base interactions energy: -82.143 where: short stacking energy: -41.970 Base-Backbone interact. energy: -0.555 local terms energy: -54.786132 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -266.266771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.266771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.915700 (E_RNA) where: Base-Base interactions energy: -175.889 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.070 local terms energy: -94.957104 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -221.640098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.640098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008189 (E_RNA) where: Base-Base interactions energy: -145.592 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.305 local terms energy: -90.111088 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 14.368 (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: 4 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -211.515405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.515405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.681670 (E_RNA) where: Base-Base interactions energy: -138.483 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.412 local terms energy: -79.786373 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 7.166 (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: 2 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -192.701487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.701487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.699710 (E_RNA) where: Base-Base interactions energy: -122.535 where: short stacking energy: -53.594 Base-Backbone interact. energy: -0.270 local terms energy: -75.895088 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 5.998 (S_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: 17 Temperature: 1.157143 Total energy: -180.808742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.808742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.837116 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -44.942 Base-Backbone interact. energy: -0.337 local terms energy: -80.641725 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -157.299062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.299062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.748202 (E_RNA) where: Base-Base interactions energy: -100.316 where: short stacking energy: -35.813 Base-Backbone interact. energy: -1.302 local terms energy: -62.130754 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -150.355653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.629716 (E_RNA) where: Base-Base interactions energy: -97.861 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.517 local terms energy: -65.252081 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 13.274 (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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -117.338293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.338293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.453226 (E_RNA) where: Base-Base interactions energy: -75.522 where: short stacking energy: -45.852 Base-Backbone interact. energy: -1.489 local terms energy: -55.441803 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 15.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -277.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.165276 (E_RNA) where: Base-Base interactions energy: -184.692 where: short stacking energy: -67.826 Base-Backbone interact. energy: -0.213 local terms energy: -99.260837 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -202.243939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.243939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.483477 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.120 local terms energy: -98.300620 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 14.240 (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: 18 Temperature: 1.028571 Total energy: -224.135405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.135405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.491426 (E_RNA) where: Base-Base interactions energy: -144.178 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.295 local terms energy: -90.018698 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 10.356 (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: 18 Temperature: 1.092857 Total energy: -198.173054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.173054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.085770 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -57.704 Base-Backbone interact. energy: -0.020 local terms energy: -77.651779 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 4.913 (S_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: 18 Temperature: 1.157143 Total energy: -175.127541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.127541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.167847 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -53.278 Base-Backbone interact. energy: -0.578 local terms energy: -67.345079 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 16.040 (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: 6 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -145.225257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.892126 (E_RNA) where: Base-Base interactions energy: -89.197 where: short stacking energy: -43.289 Base-Backbone interact. energy: 0.692 local terms energy: -68.386930 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -149.567527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.567527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.276779 (E_RNA) where: Base-Base interactions energy: -93.219 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.085 local terms energy: -66.972801 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 10.709 (S_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: 18 Temperature: 1.350000 Total energy: -117.942414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.942414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.506553 (E_RNA) where: Base-Base interactions energy: -82.540 where: short stacking energy: -26.255 Base-Backbone interact. energy: -0.456 local terms energy: -47.510527 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: 4.315 Dist. restrs. and SS energy: 12.564 (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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -271.684980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.684980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.660159 (E_RNA) where: Base-Base interactions energy: -182.245 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.419 local terms energy: -94.996917 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -223.140700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.140700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.771372 (E_RNA) where: Base-Base interactions energy: -138.085 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.314 local terms energy: -91.372369 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 6.631 (S_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: 19 Temperature: 1.028571 Total energy: -193.846052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.846052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.914962 (E_RNA) where: Base-Base interactions energy: -125.158 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.112 local terms energy: -84.645133 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 16.069 (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: 5 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -204.110987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.110987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.002873 (E_RNA) where: Base-Base interactions energy: -137.717 where: short stacking energy: -59.263 Base-Backbone interact. energy: 2.520 local terms energy: -80.806440 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 11.892 (S_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: 19 Temperature: 1.157143 Total energy: -192.748137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.748137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.761144 (E_RNA) where: Base-Base interactions energy: -120.109 where: short stacking energy: -49.997 Base-Backbone interact. energy: 0.485 local terms energy: -80.137182 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -138.910384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.910384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.662492 (E_RNA) where: Base-Base interactions energy: -108.987 where: short stacking energy: -47.637 Base-Backbone interact. energy: 0.389 local terms energy: -45.064540 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: 0.319 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 14.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -162.428743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.428743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.780672 (E_RNA) where: Base-Base interactions energy: -99.132 where: short stacking energy: -44.448 Base-Backbone interact. energy: -0.595 local terms energy: -66.054072 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -116.188619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.188619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.848899 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -22.660 Base-Backbone interact. energy: -0.357 local terms energy: -43.978529 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: 2.993 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -254.180169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.180169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.048604 (E_RNA) where: Base-Base interactions energy: -168.908 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.562 local terms energy: -89.578602 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -222.104331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.104331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.157017 (E_RNA) where: Base-Base interactions energy: -145.253 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.299 local terms energy: -83.605112 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 7.053 (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: 5 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -202.576875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.576875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.324080 (E_RNA) where: Base-Base interactions energy: -138.369 where: short stacking energy: -59.781 Base-Backbone interact. energy: -0.475 local terms energy: -79.479915 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 15.747 (S_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: 20 Temperature: 1.092857 Total energy: -181.266848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.266848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.420331 (E_RNA) where: Base-Base interactions energy: -112.515 where: short stacking energy: -55.161 Base-Backbone interact. energy: 0.026 local terms energy: -82.931260 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 14.153 (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: 3 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -161.991343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.991343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.604981 (E_RNA) where: Base-Base interactions energy: -91.621 where: short stacking energy: -36.568 Base-Backbone interact. energy: -1.132 local terms energy: -77.851642 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 8.614 (S_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: 20 Temperature: 1.221429 Total energy: -153.543549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.543549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.783066 (E_RNA) where: Base-Base interactions energy: -99.615 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.215 local terms energy: -59.953284 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -1.580 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -171.389875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.389875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.860896 (E_RNA) where: Base-Base interactions energy: -118.734 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.533 local terms energy: -57.593909 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -135.968176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.968176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.940724 (E_RNA) where: Base-Base interactions energy: -80.993 where: short stacking energy: -36.684 Base-Backbone interact. energy: -1.257 local terms energy: -60.690831 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -279.821545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.821545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.458661 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -90.898 Base-Backbone interact. energy: -0.192 local terms energy: -91.881590 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 5.637 (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: 21 Temperature: 0.964286 Total energy: -241.624230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.624230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.049649 (E_RNA) where: Base-Base interactions energy: -163.460 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.061 local terms energy: -84.528476 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -213.002040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.681201 (E_RNA) where: Base-Base interactions energy: -147.940 where: short stacking energy: -71.271 Base-Backbone interact. energy: -0.217 local terms energy: -78.524130 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: 1.333 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 13.679 (S_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: 21 Temperature: 1.092857 Total energy: -190.767479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.767479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.410981 (E_RNA) where: Base-Base interactions energy: -121.001 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.498 local terms energy: -81.911660 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 12.644 (S_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: 21 Temperature: 1.157143 Total energy: -161.049119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.049119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.273480 (E_RNA) where: Base-Base interactions energy: -102.532 where: short stacking energy: -43.240 Base-Backbone interact. energy: -1.474 local terms energy: -64.267231 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 7.224 (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: 6 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -177.067516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.067516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.682683 (E_RNA) where: Base-Base interactions energy: -110.290 where: short stacking energy: -51.432 Base-Backbone interact. energy: 0.341 local terms energy: -73.734351 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 6.615 (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: 2 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -139.899108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.899108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.559760 (E_RNA) where: Base-Base interactions energy: -81.834 where: short stacking energy: -38.482 Base-Backbone interact. energy: -0.318 local terms energy: -68.408185 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -147.062288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.062288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.905900 (E_RNA) where: Base-Base interactions energy: -87.945 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.663 local terms energy: -64.297784 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -1.024 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -282.207797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.207797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.596787 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.175 local terms energy: -110.753836 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 8.389 (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: 22 Temperature: 0.964286 Total energy: -225.469459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.469459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.423048 (E_RNA) where: Base-Base interactions energy: -136.053 where: short stacking energy: -57.789 Base-Backbone interact. energy: -0.245 local terms energy: -97.124817 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 7.954 (S_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: 1.028571 Total energy: -237.186809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.186809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.984922 (E_RNA) where: Base-Base interactions energy: -160.868 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.473 local terms energy: -88.644136 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 12.798 (S_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: 22 Temperature: 1.092857 Total energy: -203.064935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.064935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.107047 (E_RNA) where: Base-Base interactions energy: -129.253 where: short stacking energy: -73.215 Base-Backbone interact. energy: -0.146 local terms energy: -85.707967 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 12.042 (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: 22 Temperature: 1.157143 Total energy: -172.727940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.727940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.490272 (E_RNA) where: Base-Base interactions energy: -102.698 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.923 local terms energy: -77.868730 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 8.762 (S_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: 22 Temperature: 1.221429 Total energy: -138.210382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.430841 (E_RNA) where: Base-Base interactions energy: -85.501 where: short stacking energy: -40.044 Base-Backbone interact. energy: -0.400 local terms energy: -62.529502 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 10.220 (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: 22 Temperature: 1.285714 Total energy: -173.337103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.337103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.472828 (E_RNA) where: Base-Base interactions energy: -128.728 where: short stacking energy: -47.357 Base-Backbone interact. energy: -0.751 local terms energy: -50.994334 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 7.136 (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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -130.525258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.525258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.443093 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -30.008 Base-Backbone interact. energy: 0.982 local terms energy: -53.569327 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -277.510733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.510733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.904055 (E_RNA) where: Base-Base interactions energy: -182.409 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.143 local terms energy: -102.352352 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 7.393 (S_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: 0.964286 Total energy: -216.954444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.954444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.918708 (E_RNA) where: Base-Base interactions energy: -143.033 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.483 local terms energy: -84.403408 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 10.964 (S_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: 23 Temperature: 1.028571 Total energy: -232.831922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.831922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.919904 (E_RNA) where: Base-Base interactions energy: -147.081 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.391 local terms energy: -94.447899 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 9.088 (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: 8 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -224.291795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.291795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.995345 (E_RNA) where: Base-Base interactions energy: -151.388 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.701 local terms energy: -86.906825 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 14.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -176.476673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.476673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.516871 (E_RNA) where: Base-Base interactions energy: -104.289 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.392 local terms energy: -78.835863 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 7.040 (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: 7 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -163.782471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.782471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.976056 (E_RNA) where: Base-Base interactions energy: -111.089 where: short stacking energy: -35.550 Base-Backbone interact. energy: 0.165 local terms energy: -59.051307 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: 0.467 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -131.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.528787 (E_RNA) where: Base-Base interactions energy: -91.025 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.797 local terms energy: -51.707117 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 12.267 (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: 23 Temperature: 1.350000 Total energy: -149.304838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.304838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.106818 (E_RNA) where: Base-Base interactions energy: -96.440 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.556 local terms energy: -64.110941 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 11.802 (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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -279.987665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.987665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.730591 (E_RNA) where: Base-Base interactions energy: -190.501 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.227 local terms energy: -96.003206 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -225.135944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.135944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.857498 (E_RNA) where: Base-Base interactions energy: -150.058 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.487 local terms energy: -91.312045 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 16.722 (S_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: 24 Temperature: 1.028571 Total energy: -228.731263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.731263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.915678 (E_RNA) where: Base-Base interactions energy: -152.178 where: short stacking energy: -81.641 Base-Backbone interact. energy: -0.229 local terms energy: -91.507986 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 15.184 (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: 4 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -216.425883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.425883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.832271 (E_RNA) where: Base-Base interactions energy: -139.964 where: short stacking energy: -66.430 Base-Backbone interact. energy: -0.251 local terms energy: -85.617790 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -196.956938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.956938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.398794 (E_RNA) where: Base-Base interactions energy: -133.179 where: short stacking energy: -51.510 Base-Backbone interact. energy: -0.764 local terms energy: -67.455394 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 4.442 (S_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: 24 Temperature: 1.221429 Total energy: -176.153164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.153164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.407191 (E_RNA) where: Base-Base interactions energy: -110.797 where: short stacking energy: -55.244 Base-Backbone interact. energy: -0.186 local terms energy: -68.424182 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -9.002 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -166.868524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.868524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.768994 (E_RNA) where: Base-Base interactions energy: -100.883 where: short stacking energy: -49.062 Base-Backbone interact. energy: 5.260 local terms energy: -82.145848 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -128.979023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.979023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.608698 (E_RNA) where: Base-Base interactions energy: -76.180 where: short stacking energy: -23.787 Base-Backbone interact. energy: -0.535 local terms energy: -66.893337 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -9.290 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 14.630 (S_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: 25 Temperature: 0.900000 Total energy: -273.077713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.077713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.505452 (E_RNA) where: Base-Base interactions energy: -180.675 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.113 local terms energy: -98.717177 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -217.677791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.661079 (E_RNA) where: Base-Base interactions energy: -145.085 where: short stacking energy: -64.035 Base-Backbone interact. energy: -1.168 local terms energy: -83.407906 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 11.983 (S_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: 25 Temperature: 1.028571 Total energy: -191.331862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.331862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.563249 (E_RNA) where: Base-Base interactions energy: -127.783 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.183 local terms energy: -78.597905 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -213.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.844110 (E_RNA) where: Base-Base interactions energy: -143.710 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.731 local terms energy: -75.403341 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -210.007694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.007694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.332003 (E_RNA) where: Base-Base interactions energy: -128.495 where: short stacking energy: -53.372 Base-Backbone interact. energy: -0.311 local terms energy: -86.525737 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -166.055600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.055600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.729325 (E_RNA) where: Base-Base interactions energy: -103.120 where: short stacking energy: -33.779 Base-Backbone interact. energy: -0.491 local terms energy: -66.118181 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 3.674 (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: 6 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -191.630275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.630275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.866817 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -59.693 Base-Backbone interact. energy: -1.879 local terms energy: -75.951252 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -137.468990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.468990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.971005 (E_RNA) where: Base-Base interactions energy: -84.050 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.419 local terms energy: -64.501034 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -276.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.804309 (E_RNA) where: Base-Base interactions energy: -177.189 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.166 local terms energy: -106.449044 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -223.032076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.032076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.667390 (E_RNA) where: Base-Base interactions energy: -152.502 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.486 local terms energy: -84.679476 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 14.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -233.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.593188 (E_RNA) where: Base-Base interactions energy: -155.635 where: short stacking energy: -67.612 Base-Backbone interact. energy: -1.143 local terms energy: -83.815597 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 7.121 (S_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: 26 Temperature: 1.092857 Total energy: -186.348831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.348831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.692521 (E_RNA) where: Base-Base interactions energy: -115.791 where: short stacking energy: -63.756 Base-Backbone interact. energy: -0.678 local terms energy: -85.222918 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 15.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -204.146194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.146194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.934210 (E_RNA) where: Base-Base interactions energy: -146.593 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.162 local terms energy: -69.179147 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 11.788 (S_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: 1.221429 Total energy: -183.509662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.509662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.989872 (E_RNA) where: Base-Base interactions energy: -103.474 where: short stacking energy: -47.193 Base-Backbone interact. energy: -0.287 local terms energy: -85.229398 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -176.075576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.075576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.959028 (E_RNA) where: Base-Base interactions energy: -106.758 where: short stacking energy: -52.845 Base-Backbone interact. energy: -1.244 local terms energy: -74.957250 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -138.311763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.311763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.450479 (E_RNA) where: Base-Base interactions energy: -76.237 where: short stacking energy: -37.595 Base-Backbone interact. energy: 0.398 local terms energy: -73.610997 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 11.139 (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: 27 Temperature: 0.900000 Total energy: -269.647918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.647918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.734065 (E_RNA) where: Base-Base interactions energy: -181.962 where: short stacking energy: -88.968 Base-Backbone interact. energy: 0.343 local terms energy: -95.114965 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 7.086 (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: 7 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -238.995174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.995174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.578995 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -70.899 Base-Backbone interact. energy: -1.218 local terms energy: -79.498228 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -225.219838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.430928 (E_RNA) where: Base-Base interactions energy: -144.976 where: short stacking energy: -58.987 Base-Backbone interact. energy: 1.705 local terms energy: -93.159608 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 11.211 (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: 27 Temperature: 1.092857 Total energy: -190.986398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.986398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185232 (E_RNA) where: Base-Base interactions energy: -116.455 where: short stacking energy: -44.449 Base-Backbone interact. energy: -0.590 local terms energy: -81.139911 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -197.350693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.350693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253648 (E_RNA) where: Base-Base interactions energy: -122.507 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.416 local terms energy: -88.330465 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 13.903 (S_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: 27 Temperature: 1.221429 Total energy: -170.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.134220 (E_RNA) where: Base-Base interactions energy: -101.630 where: short stacking energy: -41.057 Base-Backbone interact. energy: -0.011 local terms energy: -72.493250 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -176.456332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.456332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.173222 (E_RNA) where: Base-Base interactions energy: -112.666 where: short stacking energy: -55.548 Base-Backbone interact. energy: -0.678 local terms energy: -70.828824 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 7.717 (S_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: 27 Temperature: 1.350000 Total energy: -140.304306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.304306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.505169 (E_RNA) where: Base-Base interactions energy: -83.693 where: short stacking energy: -35.381 Base-Backbone interact. energy: -0.511 local terms energy: -65.301520 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -278.784575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.640080 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -87.003 Base-Backbone interact. energy: 1.682 local terms energy: -97.996109 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 6.856 (S_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: 0.964286 Total energy: -244.409900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.409900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.229053 (E_RNA) where: Base-Base interactions energy: -179.278 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.936 local terms energy: -76.014910 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 11.819 (S_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: 1.028571 Total energy: -203.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.847046 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.365 local terms energy: -85.862475 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -196.100409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.100409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.765273 (E_RNA) where: Base-Base interactions energy: -127.545 where: short stacking energy: -64.453 Base-Backbone interact. energy: 3.014 local terms energy: -82.234509 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 10.665 (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: 6 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -166.706654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.706654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.403413 (E_RNA) where: Base-Base interactions energy: -93.582 where: short stacking energy: -42.719 Base-Backbone interact. energy: -0.294 local terms energy: -79.526713 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 6.697 (S_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: 1.221429 Total energy: -178.953523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.953523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.519044 (E_RNA) where: Base-Base interactions energy: -111.494 where: short stacking energy: -51.709 Base-Backbone interact. energy: 0.580 local terms energy: -81.605034 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 13.566 (S_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: 28 Temperature: 1.285714 Total energy: -151.856547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.856547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.908007 (E_RNA) where: Base-Base interactions energy: -85.106 where: short stacking energy: -34.542 Base-Backbone interact. energy: -1.325 local terms energy: -73.476958 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -146.158707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.158707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.449597 (E_RNA) where: Base-Base interactions energy: -82.852 where: short stacking energy: -35.222 Base-Backbone interact. energy: -0.900 local terms energy: -66.697683 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 4.291 (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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -268.378860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.378860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.572579 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.413 local terms energy: -95.634445 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -249.838278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.838278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.623675 (E_RNA) where: Base-Base interactions energy: -187.326 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.906 local terms energy: -72.391633 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 10.785 (S_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: 1.028571 Total energy: -207.736930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.736930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.477918 (E_RNA) where: Base-Base interactions energy: -128.098 where: short stacking energy: -66.008 Base-Backbone interact. energy: -0.224 local terms energy: -83.155446 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 3.741 (S_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: 29 Temperature: 1.092857 Total energy: -181.510388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.510388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.066223 (E_RNA) where: Base-Base interactions energy: -111.327 where: short stacking energy: -53.180 Base-Backbone interact. energy: 0.125 local terms energy: -79.864573 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 9.556 (S_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: 1.157143 Total energy: -201.960176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.960176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362153 (E_RNA) where: Base-Base interactions energy: -129.111 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.095 local terms energy: -81.156645 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -157.097887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.097887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.191524 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -39.715 Base-Backbone interact. energy: -0.444 local terms energy: -71.121651 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -174.080582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.080582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.395536 (E_RNA) where: Base-Base interactions energy: -119.749 where: short stacking energy: -60.288 Base-Backbone interact. energy: 0.010 local terms energy: -69.655735 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 15.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -144.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.599456 (E_RNA) where: Base-Base interactions energy: -77.962 where: short stacking energy: -38.164 Base-Backbone interact. energy: -0.460 local terms energy: -73.177040 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 6.610 (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: 30 Temperature: 0.900000 Total energy: -282.022879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.022879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.739728 (E_RNA) where: Base-Base interactions energy: -190.693 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.232 local terms energy: -96.815210 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 5.717 (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: 7 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -246.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.857017 (E_RNA) where: Base-Base interactions energy: -178.675 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.957 local terms energy: -78.225410 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -202.441371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.441371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.860652 (E_RNA) where: Base-Base interactions energy: -131.537 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.914 local terms energy: -75.410180 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -180.289968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.289968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.615550 (E_RNA) where: Base-Base interactions energy: -107.027 where: short stacking energy: -46.000 Base-Backbone interact. energy: -0.098 local terms energy: -79.490138 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -161.554452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.554452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.166240 (E_RNA) where: Base-Base interactions energy: -93.187 where: short stacking energy: -34.206 Base-Backbone interact. energy: 0.906 local terms energy: -74.885224 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 5.612 (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: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -173.542168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.542168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.237971 (E_RNA) where: Base-Base interactions energy: -125.628 where: short stacking energy: -45.081 Base-Backbone interact. energy: 2.558 local terms energy: -65.167566 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 14.696 (S_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: 30 Temperature: 1.285714 Total energy: -164.422167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.422167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.607394 (E_RNA) where: Base-Base interactions energy: -117.228 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.184 local terms energy: -54.195877 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -6.911 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 7.185 (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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -177.728872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.728872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.632906 (E_RNA) where: Base-Base interactions energy: -122.790 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.611 local terms energy: -69.231062 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 14.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -284.945771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.945771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.006166 (E_RNA) where: Base-Base interactions energy: -187.645 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.409 local terms energy: -102.951827 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -237.753472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.753472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.832877 (E_RNA) where: Base-Base interactions energy: -159.898 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.310 local terms energy: -87.624634 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 10.079 (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: 31 Temperature: 1.028571 Total energy: -226.693365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.693365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.241862 (E_RNA) where: Base-Base interactions energy: -164.614 where: short stacking energy: -55.640 Base-Backbone interact. energy: 0.077 local terms energy: -74.704830 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 12.548 (S_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: 31 Temperature: 1.092857 Total energy: -202.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.775437 (E_RNA) where: Base-Base interactions energy: -118.229 where: short stacking energy: -60.876 Base-Backbone interact. energy: 0.182 local terms energy: -94.728513 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -176.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.705016 (E_RNA) where: Base-Base interactions energy: -109.170 where: short stacking energy: -44.137 Base-Backbone interact. energy: -0.137 local terms energy: -76.398806 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 9.420 (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: 5 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -169.705716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.705716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.079025 (E_RNA) where: Base-Base interactions energy: -114.487 where: short stacking energy: -51.338 Base-Backbone interact. energy: -1.023 local terms energy: -67.569043 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -164.758697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.667415 (E_RNA) where: Base-Base interactions energy: -102.880 where: short stacking energy: -40.600 Base-Backbone interact. energy: -0.061 local terms energy: -70.726304 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -167.691963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.691963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.184943 (E_RNA) where: Base-Base interactions energy: -104.441 where: short stacking energy: -43.825 Base-Backbone interact. energy: -0.981 local terms energy: -73.762994 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 11.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -281.988553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.988553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.780424 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -87.785 Base-Backbone interact. energy: -0.696 local terms energy: -88.061083 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 8.792 (S_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: 32 Temperature: 0.964286 Total energy: -253.135781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.135781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.062776 (E_RNA) where: Base-Base interactions energy: -170.348 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.906 local terms energy: -90.808248 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 8.927 (S_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: 32 Temperature: 1.028571 Total energy: -217.637512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.637512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.222419 (E_RNA) where: Base-Base interactions energy: -137.626 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.106 local terms energy: -86.490067 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 6.585 (S_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: 32 Temperature: 1.092857 Total energy: -237.835432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.835432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.189983 (E_RNA) where: Base-Base interactions energy: -163.380 where: short stacking energy: -62.819 Base-Backbone interact. energy: -1.914 local terms energy: -81.896443 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -169.949997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.949997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.737571 (E_RNA) where: Base-Base interactions energy: -103.066 where: short stacking energy: -41.071 Base-Backbone interact. energy: -0.280 local terms energy: -78.391546 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 11.788 (S_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: 32 Temperature: 1.221429 Total energy: -178.949538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.949538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.738483 (E_RNA) where: Base-Base interactions energy: -108.778 where: short stacking energy: -49.112 Base-Backbone interact. energy: -0.584 local terms energy: -75.376179 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 5.789 (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: 8 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -143.151428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.151428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.396338 (E_RNA) where: Base-Base interactions energy: -98.833 where: short stacking energy: -36.640 Base-Backbone interact. energy: 1.936 local terms energy: -61.499432 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 15.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -160.987663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.505685 (E_RNA) where: Base-Base interactions energy: -99.826 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.114 local terms energy: -70.565441 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -292.127867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.127867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.061676 (E_RNA) where: Base-Base interactions energy: -199.453 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.733 local terms energy: -96.875904 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 4.934 (S_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: 33 Temperature: 0.964286 Total energy: -269.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.978069 (E_RNA) where: Base-Base interactions energy: -190.136 where: short stacking energy: -78.204 Base-Backbone interact. energy: -1.458 local terms energy: -88.383309 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 10.872 (S_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: 33 Temperature: 1.028571 Total energy: -203.195161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.195161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.665852 (E_RNA) where: Base-Base interactions energy: -118.399 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.343 local terms energy: -94.923121 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -236.662263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.662263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.814873 (E_RNA) where: Base-Base interactions energy: -169.107 where: short stacking energy: -65.850 Base-Backbone interact. energy: -0.405 local terms energy: -76.302133 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 9.153 (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: 33 Temperature: 1.157143 Total energy: -197.001388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.001388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564686 (E_RNA) where: Base-Base interactions energy: -140.258 where: short stacking energy: -54.385 Base-Backbone interact. energy: -0.606 local terms energy: -73.700230 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 17.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -185.057619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.928514 (E_RNA) where: Base-Base interactions energy: -116.985 where: short stacking energy: -55.671 Base-Backbone interact. energy: -1.830 local terms energy: -75.113942 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -165.231882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.231882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.084319 (E_RNA) where: Base-Base interactions energy: -107.218 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.090 local terms energy: -70.776453 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -163.940342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.940342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.885965 (E_RNA) where: Base-Base interactions energy: -108.190 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.301 local terms energy: -65.395518 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 9.946 (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: 34 Temperature: 0.900000 Total energy: -280.317819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.317819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.066554 (E_RNA) where: Base-Base interactions energy: -189.312 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.495 local terms energy: -100.259887 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -265.247620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.247620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.869898 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -85.597 Base-Backbone interact. energy: -0.649 local terms energy: -94.119900 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -254.988462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.988462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.082448 (E_RNA) where: Base-Base interactions energy: -183.312 where: short stacking energy: -68.673 Base-Backbone interact. energy: -1.144 local terms energy: -78.626126 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 8.094 (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: 34 Temperature: 1.092857 Total energy: -218.162862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.162862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.157123 (E_RNA) where: Base-Base interactions energy: -139.584 where: short stacking energy: -74.914 Base-Backbone interact. energy: 3.059 local terms energy: -86.632059 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 4.994 (S_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: 34 Temperature: 1.157143 Total energy: -162.525872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.525872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.327459 (E_RNA) where: Base-Base interactions energy: -105.457 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.411 local terms energy: -69.459352 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 12.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -186.601587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.601587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.080554 (E_RNA) where: Base-Base interactions energy: -136.863 where: short stacking energy: -66.752 Base-Backbone interact. energy: 0.484 local terms energy: -63.701262 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -1.428 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -171.786864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.786864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.910054 (E_RNA) where: Base-Base interactions energy: -117.645 where: short stacking energy: -49.873 Base-Backbone interact. energy: -0.242 local terms energy: -62.023435 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 8.123 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -151.000977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.000977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.511033 (E_RNA) where: Base-Base interactions energy: -89.036 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.260 local terms energy: -72.214521 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 10.510 (S_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: -277.327322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.327322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.638776 (E_RNA) where: Base-Base interactions energy: -191.072 where: short stacking energy: -87.678 Base-Backbone interact. energy: 0.306 local terms energy: -94.873192 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 8.311 (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: 4 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -260.474423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.474423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.185342 (E_RNA) where: Base-Base interactions energy: -201.288 where: short stacking energy: -69.008 Base-Backbone interact. energy: 0.471 local terms energy: -67.367759 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -0.849 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -267.219471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.219471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.224936 (E_RNA) where: Base-Base interactions energy: -180.656 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.040 local terms energy: -94.528233 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -212.989965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.989965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.032551 (E_RNA) where: Base-Base interactions energy: -121.462 where: short stacking energy: -57.808 Base-Backbone interact. energy: -0.388 local terms energy: -95.182377 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -160.851657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.851657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.993232 (E_RNA) where: Base-Base interactions energy: -109.549 where: short stacking energy: -35.912 Base-Backbone interact. energy: 0.376 local terms energy: -62.820593 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 11.142 (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: 35 Temperature: 1.221429 Total energy: -185.801642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.801642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.197986 (E_RNA) where: Base-Base interactions energy: -141.317 where: short stacking energy: -53.168 Base-Backbone interact. energy: -1.475 local terms energy: -66.406539 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 23.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -173.696869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.696869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.531140 (E_RNA) where: Base-Base interactions energy: -109.618 where: short stacking energy: -38.189 Base-Backbone interact. energy: -0.280 local terms energy: -70.633693 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 6.834 (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: 35 Temperature: 1.350000 Total energy: -168.377742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.377742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.303929 (E_RNA) where: Base-Base interactions energy: -108.072 where: short stacking energy: -41.253 Base-Backbone interact. energy: 0.092 local terms energy: -70.324512 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -285.158569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.158569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.185579 (E_RNA) where: Base-Base interactions energy: -200.958 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.251 local terms energy: -93.977079 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 10.027 (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: 4 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -265.281146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.281146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.127437 (E_RNA) where: Base-Base interactions energy: -196.923 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.543 local terms energy: -73.661744 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 5.846 (S_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: 36 Temperature: 1.028571 Total energy: -257.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.681249 (E_RNA) where: Base-Base interactions energy: -165.296 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.118 local terms energy: -99.266882 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 7.508 (S_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: 1.092857 Total energy: -185.901474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.901474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.789947 (E_RNA) where: Base-Base interactions energy: -111.874 where: short stacking energy: -55.014 Base-Backbone interact. energy: -0.203 local terms energy: -76.713491 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 2.888 (S_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: 1.157143 Total energy: -196.075750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.075750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424423 (E_RNA) where: Base-Base interactions energy: -138.982 where: short stacking energy: -59.044 Base-Backbone interact. energy: -0.394 local terms energy: -77.048399 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 20.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -140.500017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.500017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.793729 (E_RNA) where: Base-Base interactions energy: -89.675 where: short stacking energy: -36.474 Base-Backbone interact. energy: 0.371 local terms energy: -62.490406 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 11.294 (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: 2 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -166.707626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.707626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.899444 (E_RNA) where: Base-Base interactions energy: -119.316 where: short stacking energy: -52.699 Base-Backbone interact. energy: -0.132 local terms energy: -62.452175 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 15.192 (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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -146.875354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.875354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.362190 (E_RNA) where: Base-Base interactions energy: -88.983 where: short stacking energy: -28.790 Base-Backbone interact. energy: 0.604 local terms energy: -70.983242 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -277.036900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.598124 (E_RNA) where: Base-Base interactions energy: -188.835 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.514 local terms energy: -98.248699 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 10.561 (S_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: 37 Temperature: 0.964286 Total energy: -283.534218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.211676 (E_RNA) where: Base-Base interactions energy: -189.090 where: short stacking energy: -94.181 Base-Backbone interact. energy: 0.105 local terms energy: -103.226795 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 8.677 (S_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: 1.028571 Total energy: -261.270819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.270819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.609121 (E_RNA) where: Base-Base interactions energy: -186.211 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.655 local terms energy: -80.743543 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -204.522863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.522863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.442854 (E_RNA) where: Base-Base interactions energy: -151.570 where: short stacking energy: -52.519 Base-Backbone interact. energy: -1.124 local terms energy: -75.749144 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 23.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -196.850255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.850255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.631059 (E_RNA) where: Base-Base interactions energy: -120.621 where: short stacking energy: -52.078 Base-Backbone interact. energy: -1.001 local terms energy: -84.009715 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -190.909107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.909107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.180073 (E_RNA) where: Base-Base interactions energy: -134.967 where: short stacking energy: -56.979 Base-Backbone interact. energy: 1.185 local terms energy: -65.398291 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 8.271 (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: 3 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -140.107541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.107541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.471993 (E_RNA) where: Base-Base interactions energy: -79.926 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.645 local terms energy: -67.900477 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -0.256 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 8.364 (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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -165.247152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.247152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.831172 (E_RNA) where: Base-Base interactions energy: -112.062 where: short stacking energy: -56.854 Base-Backbone interact. energy: -0.837 local terms energy: -68.932295 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 16.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -278.924348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.745641 (E_RNA) where: Base-Base interactions energy: -179.822 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.265 local terms energy: -103.658655 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -262.385348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.385348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.229207 (E_RNA) where: Base-Base interactions energy: -182.948 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.299 local terms energy: -90.983063 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -243.875860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.875860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.093662 (E_RNA) where: Base-Base interactions energy: -175.538 where: short stacking energy: -74.227 Base-Backbone interact. energy: -0.249 local terms energy: -75.305845 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -204.574895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.574895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.376971 (E_RNA) where: Base-Base interactions energy: -147.807 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.330 local terms energy: -79.239222 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 22.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -202.219656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.219656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.763565 (E_RNA) where: Base-Base interactions energy: -126.257 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.325 local terms energy: -80.182205 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -205.944214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.944214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.606327 (E_RNA) where: Base-Base interactions energy: -158.394 where: short stacking energy: -55.392 Base-Backbone interact. energy: 0.789 local terms energy: -62.001615 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 13.662 (S_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: 38 Temperature: 1.285714 Total energy: -183.859815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.859815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812797 (E_RNA) where: Base-Base interactions energy: -113.555 where: short stacking energy: -50.876 Base-Backbone interact. energy: -0.559 local terms energy: -79.698934 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 9.953 (S_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: 38 Temperature: 1.350000 Total energy: -124.485637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.485637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.856897 (E_RNA) where: Base-Base interactions energy: -67.307 where: short stacking energy: -31.002 Base-Backbone interact. energy: 1.696 local terms energy: -63.245887 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 4.371 (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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -272.325827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.325827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.634409 (E_RNA) where: Base-Base interactions energy: -181.673 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.176 local terms energy: -94.785601 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -252.174646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.174646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.969143 (E_RNA) where: Base-Base interactions energy: -178.417 where: short stacking energy: -69.847 Base-Backbone interact. energy: 0.374 local terms energy: -87.926193 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 13.794 (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: 7 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -257.238758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.238758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.569765 (E_RNA) where: Base-Base interactions energy: -179.423 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.629 local terms energy: -84.517617 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 7.331 (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: 6 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -222.024319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.024319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.055621 (E_RNA) where: Base-Base interactions energy: -154.801 where: short stacking energy: -54.990 Base-Backbone interact. energy: -0.311 local terms energy: -76.944355 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -4.555 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 10.031 (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: 5 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -196.757643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.757643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.425521 (E_RNA) where: Base-Base interactions energy: -142.983 where: short stacking energy: -47.465 Base-Backbone interact. energy: -0.473 local terms energy: -71.970043 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 18.668 (S_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: 1.221429 Total energy: -214.420010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.420010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.438303 (E_RNA) where: Base-Base interactions energy: -157.089 where: short stacking energy: -62.097 Base-Backbone interact. energy: -0.492 local terms energy: -68.857007 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 12.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -164.916001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.916001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.124727 (E_RNA) where: Base-Base interactions energy: -98.491 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.760 local terms energy: -74.873784 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 9.209 (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: 39 Temperature: 1.350000 Total energy: -129.441995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.441995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.222060 (E_RNA) where: Base-Base interactions energy: -65.109 where: short stacking energy: -18.629 Base-Backbone interact. energy: -0.473 local terms energy: -71.640087 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 7.780 (S_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: 40 Temperature: 0.900000 Total energy: -261.600892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.600892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.733962 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -79.227 Base-Backbone interact. energy: -0.516 local terms energy: -93.451814 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -265.137530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.137530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.202313 (E_RNA) where: Base-Base interactions energy: -171.169 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.133 local terms energy: -100.900510 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -245.781942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.781942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962786 (E_RNA) where: Base-Base interactions energy: -168.981 where: short stacking energy: -62.920 Base-Backbone interact. energy: 0.806 local terms energy: -83.787723 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 6.181 (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: 6 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -224.403472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.403472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.924236 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.327 local terms energy: -75.854155 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -229.021702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.486006 (E_RNA) where: Base-Base interactions energy: -159.749 where: short stacking energy: -52.215 Base-Backbone interact. energy: 0.034 local terms energy: -81.771112 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 12.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -184.120583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.120583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.695846 (E_RNA) where: Base-Base interactions energy: -138.613 where: short stacking energy: -52.601 Base-Backbone interact. energy: 1.814 local terms energy: -63.896977 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 16.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -163.762937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.762937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.163662 (E_RNA) where: Base-Base interactions energy: -98.393 where: short stacking energy: -38.993 Base-Backbone interact. energy: -0.456 local terms energy: -72.314811 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -163.376098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.376098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.161978 (E_RNA) where: Base-Base interactions energy: -108.959 where: short stacking energy: -49.951 Base-Backbone interact. energy: -0.698 local terms energy: -66.505284 where: bonds (distance) C4'-P energy: -7.543 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 12.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -249.992354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.992354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.668996 (E_RNA) where: Base-Base interactions energy: -174.367 where: short stacking energy: -72.446 Base-Backbone interact. energy: -1.848 local terms energy: -86.453560 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 12.677 (S_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: 41 Temperature: 0.964286 Total energy: -270.829132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.829132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.821023 (E_RNA) where: Base-Base interactions energy: -188.231 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.558 local terms energy: -93.032310 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 10.992 (S_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: 41 Temperature: 1.028571 Total energy: -255.569136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.564977 (E_RNA) where: Base-Base interactions energy: -170.062 where: short stacking energy: -81.812 Base-Backbone interact. energy: -0.849 local terms energy: -94.654252 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -241.710416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.710416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.344229 (E_RNA) where: Base-Base interactions energy: -178.602 where: short stacking energy: -65.078 Base-Backbone interact. energy: -1.242 local terms energy: -72.500490 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -10.107 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -205.806103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.806103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469363 (E_RNA) where: Base-Base interactions energy: -135.605 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.857 local terms energy: -81.007365 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -173.608555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.608555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.925437 (E_RNA) where: Base-Base interactions energy: -100.946 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.549 local terms energy: -80.430730 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -192.617242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.617242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.106671 (E_RNA) where: Base-Base interactions energy: -146.947 where: short stacking energy: -49.004 Base-Backbone interact. energy: -0.291 local terms energy: -65.868204 where: bonds (distance) C4'-P energy: -8.909 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 20.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -159.485434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.485434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.859195 (E_RNA) where: Base-Base interactions energy: -110.277 where: short stacking energy: -47.794 Base-Backbone interact. energy: 2.006 local terms energy: -59.588433 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -273.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.796475 (E_RNA) where: Base-Base interactions energy: -193.021 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.986 local terms energy: -88.789049 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -251.934879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.934879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.894512 (E_RNA) where: Base-Base interactions energy: -181.255 where: short stacking energy: -74.568 Base-Backbone interact. energy: -0.152 local terms energy: -84.488230 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 13.960 (S_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: 42 Temperature: 1.028571 Total energy: -256.637610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.637610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.359762 (E_RNA) where: Base-Base interactions energy: -164.661 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.257 local terms energy: -95.441201 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -237.428953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.428953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.946284 (E_RNA) where: Base-Base interactions energy: -168.857 where: short stacking energy: -67.003 Base-Backbone interact. energy: 2.000 local terms energy: -81.089554 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -208.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.628575 (E_RNA) where: Base-Base interactions energy: -134.205 where: short stacking energy: -51.854 Base-Backbone interact. energy: -0.698 local terms energy: -89.725264 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 16.457 (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: 3 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -138.891455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.891455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690559 (E_RNA) where: Base-Base interactions energy: -79.055 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.546 local terms energy: -70.089403 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -0.436 Dist. restrs. and SS energy: 10.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -188.159082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.159082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.070250 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -47.132 Base-Backbone interact. energy: -0.622 local terms energy: -61.583624 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 20.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -144.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.850118 (E_RNA) where: Base-Base interactions energy: -86.684 where: short stacking energy: -36.243 Base-Backbone interact. energy: 2.939 local terms energy: -70.104745 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -285.602981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.602981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.363140 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.678 local terms energy: -92.306702 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -253.232183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.232183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.515226 (E_RNA) where: Base-Base interactions energy: -174.340 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.225 local terms energy: -88.950521 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -235.777459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.777459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225290 (E_RNA) where: Base-Base interactions energy: -150.395 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.173 local terms energy: -90.657303 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -262.068667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.068667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.021486 (E_RNA) where: Base-Base interactions energy: -193.862 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.201 local terms energy: -84.958282 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 16.953 (S_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: 43 Temperature: 1.157143 Total energy: -195.149074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755112 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -54.544 Base-Backbone interact. energy: -0.169 local terms energy: -73.398038 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -193.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.664024 (E_RNA) where: Base-Base interactions energy: -137.210 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.176 local terms energy: -74.278806 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 18.649 (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: 3 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -134.856081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.856081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.067367 (E_RNA) where: Base-Base interactions energy: -72.958 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.389 local terms energy: -70.720368 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 9.211 (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: 43 Temperature: 1.350000 Total energy: -136.765938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.765938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.656691 (E_RNA) where: Base-Base interactions energy: -69.342 where: short stacking energy: -31.514 Base-Backbone interact. energy: -0.142 local terms energy: -76.172124 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -300.278572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.278572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.001115 (E_RNA) where: Base-Base interactions energy: -209.183 where: short stacking energy: -80.165 Base-Backbone interact. energy: -0.336 local terms energy: -100.482253 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 9.723 (S_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: 44 Temperature: 0.964286 Total energy: -266.671344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.671344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.996708 (E_RNA) where: Base-Base interactions energy: -189.310 where: short stacking energy: -77.137 Base-Backbone interact. energy: -0.665 local terms energy: -92.021905 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 15.325 (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: 2 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -280.739078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.739078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.649050 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.439 local terms energy: -88.702536 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 15.910 (S_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: 44 Temperature: 1.092857 Total energy: -238.409556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.409556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.270461 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -83.253 Base-Backbone interact. energy: -0.054 local terms energy: -82.930825 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -182.868886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.868886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.546351 (E_RNA) where: Base-Base interactions energy: -129.457 where: short stacking energy: -46.564 Base-Backbone interact. energy: 0.053 local terms energy: -72.142731 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 18.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -188.326640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.326640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813296 (E_RNA) where: Base-Base interactions energy: -119.281 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.776 local terms energy: -79.755670 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -170.701218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.701218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.201611 (E_RNA) where: Base-Base interactions energy: -103.455 where: short stacking energy: -43.543 Base-Backbone interact. energy: 0.725 local terms energy: -76.471372 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -161.208846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.208846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.543472 (E_RNA) where: Base-Base interactions energy: -110.806 where: short stacking energy: -39.247 Base-Backbone interact. energy: 3.017 local terms energy: -57.754828 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 4.335 (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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -308.519589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.519589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.319398 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.045 local terms energy: -108.568997 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 9.800 (S_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: 45 Temperature: 0.964286 Total energy: -283.216493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.536781 (E_RNA) where: Base-Base interactions energy: -207.175 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.334 local terms energy: -93.027580 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -261.169884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.169884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.060095 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -84.201 Base-Backbone interact. energy: -1.047 local terms energy: -83.063290 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 12.890 (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: 1 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -238.175092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.175092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.873206 (E_RNA) where: Base-Base interactions energy: -162.625 where: short stacking energy: -81.228 Base-Backbone interact. energy: -0.031 local terms energy: -80.217047 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 4.698 (S_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: 45 Temperature: 1.157143 Total energy: -187.939549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.939549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.954441 (E_RNA) where: Base-Base interactions energy: -121.771 where: short stacking energy: -55.513 Base-Backbone interact. energy: -0.111 local terms energy: -82.072713 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 16.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -193.428768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.428768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.194474 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.298 local terms energy: -77.481651 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -155.398912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.398912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.766580 (E_RNA) where: Base-Base interactions energy: -103.305 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.777 local terms energy: -60.685029 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -156.183181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.183181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.209751 (E_RNA) where: Base-Base interactions energy: -100.409 where: short stacking energy: -35.587 Base-Backbone interact. energy: 0.143 local terms energy: -61.944256 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -305.369394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.296590 (E_RNA) where: Base-Base interactions energy: -224.159 where: short stacking energy: -86.490 Base-Backbone interact. energy: 0.047 local terms energy: -90.185080 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 8.927 (S_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: 46 Temperature: 0.964286 Total energy: -281.388577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.388577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400317 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.640 local terms energy: -93.039145 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -267.758503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.758503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.197889 (E_RNA) where: Base-Base interactions energy: -192.300 where: short stacking energy: -76.100 Base-Backbone interact. energy: -0.014 local terms energy: -87.883858 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 12.439 (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: 1 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -222.185869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.556851 (E_RNA) where: Base-Base interactions energy: -138.636 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.497 local terms energy: -85.423921 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -195.283157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.283157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578087 (E_RNA) where: Base-Base interactions energy: -123.909 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.953 local terms energy: -85.716560 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 15.295 (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: 5 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -184.749653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.749653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.628600 (E_RNA) where: Base-Base interactions energy: -127.009 where: short stacking energy: -68.229 Base-Backbone interact. energy: 0.791 local terms energy: -74.409810 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 15.879 (S_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: 46 Temperature: 1.285714 Total energy: -120.323868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.323868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.787581 (E_RNA) where: Base-Base interactions energy: -79.086 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.357 local terms energy: -48.343912 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -162.965363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.965363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.696316 (E_RNA) where: Base-Base interactions energy: -97.005 where: short stacking energy: -40.675 Base-Backbone interact. energy: 0.716 local terms energy: -74.407024 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -311.445514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.445514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.826930 (E_RNA) where: Base-Base interactions energy: -228.913 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.701 local terms energy: -91.212727 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 9.381 (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: 4 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -277.233448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.233448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.608556 (E_RNA) where: Base-Base interactions energy: -193.510 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.284 local terms energy: -94.813805 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 11.375 (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: 2 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -264.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.622771 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.264 local terms energy: -83.781095 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 15.916 (S_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: 47 Temperature: 1.092857 Total energy: -209.981596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.981596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.519305 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.835 local terms energy: -83.118807 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -217.455706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.455706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.870485 (E_RNA) where: Base-Base interactions energy: -135.206 where: short stacking energy: -64.494 Base-Backbone interact. energy: -0.312 local terms energy: -89.352488 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -201.963442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.963442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.051369 (E_RNA) where: Base-Base interactions energy: -140.318 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.136 local terms energy: -77.596956 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 16.088 (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: 3 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -150.529990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.529990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.974804 (E_RNA) where: Base-Base interactions energy: -113.332 where: short stacking energy: -44.703 Base-Backbone interact. energy: 1.093 local terms energy: -51.734907 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 13.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -153.278712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.278712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.462362 (E_RNA) where: Base-Base interactions energy: -100.728 where: short stacking energy: -44.899 Base-Backbone interact. energy: -0.382 local terms energy: -59.352059 where: bonds (distance) C4'-P energy: -7.815 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 7.184 (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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -308.443138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.443138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.369781 (E_RNA) where: Base-Base interactions energy: -219.006 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.701 local terms energy: -97.663614 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -280.876900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.876900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.713768 (E_RNA) where: Base-Base interactions energy: -201.037 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.170 local terms energy: -94.506671 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 14.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -276.863269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.863269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.696252 (E_RNA) where: Base-Base interactions energy: -200.674 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.316 local terms energy: -88.706760 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 12.833 (S_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: 48 Temperature: 1.092857 Total energy: -203.749855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.749855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.505079 (E_RNA) where: Base-Base interactions energy: -138.414 where: short stacking energy: -60.471 Base-Backbone interact. energy: -0.323 local terms energy: -76.768541 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -209.737672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.737672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.350200 (E_RNA) where: Base-Base interactions energy: -139.412 where: short stacking energy: -67.516 Base-Backbone interact. energy: -0.316 local terms energy: -83.622318 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 13.613 (S_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: 1.221429 Total energy: -194.947898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.947898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.230615 (E_RNA) where: Base-Base interactions energy: -136.996 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.304 local terms energy: -72.930788 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 15.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -177.710297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.710297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.287117 (E_RNA) where: Base-Base interactions energy: -123.039 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.732 local terms energy: -63.516237 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -152.844030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.844030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.980781 (E_RNA) where: Base-Base interactions energy: -94.930 where: short stacking energy: -41.447 Base-Backbone interact. energy: 2.190 local terms energy: -65.240573 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: 1.902 Dist. restrs. and SS energy: 5.137 (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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -303.824790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.824790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.819842 (E_RNA) where: Base-Base interactions energy: -211.886 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.595 local terms energy: -100.338615 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -276.075897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.075897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.817992 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.305 local terms energy: -84.737139 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 14.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -274.118548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.118548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.229885 (E_RNA) where: Base-Base interactions energy: -198.732 where: short stacking energy: -81.573 Base-Backbone interact. energy: -0.852 local terms energy: -86.645513 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 12.111 (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: 5 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -211.200436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.200436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.872700 (E_RNA) where: Base-Base interactions energy: -141.313 where: short stacking energy: -72.395 Base-Backbone interact. energy: -0.810 local terms energy: -88.749730 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -217.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.036404 (E_RNA) where: Base-Base interactions energy: -165.102 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.558 local terms energy: -62.376948 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -4.707 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 10.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -187.049644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.049644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.349022 (E_RNA) where: Base-Base interactions energy: -120.901 where: short stacking energy: -58.132 Base-Backbone interact. energy: 0.092 local terms energy: -75.539887 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -178.653367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.653367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.725500 (E_RNA) where: Base-Base interactions energy: -122.596 where: short stacking energy: -43.153 Base-Backbone interact. energy: 1.163 local terms energy: -65.292520 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 8.072 (S_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: 49 Temperature: 1.350000 Total energy: -178.588159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.588159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.750676 (E_RNA) where: Base-Base interactions energy: -113.216 where: short stacking energy: -52.554 Base-Backbone interact. energy: -0.072 local terms energy: -71.462491 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -306.879691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.879691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.455906 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -87.994 Base-Backbone interact. energy: 0.932 local terms energy: -102.215629 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -278.568901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.455457 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -83.893 Base-Backbone interact. energy: 0.445 local terms energy: -85.890632 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 15.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -266.462705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.462705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.029943 (E_RNA) where: Base-Base interactions energy: -195.382 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.444 local terms energy: -82.204294 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -208.010835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.010835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.194614 (E_RNA) where: Base-Base interactions energy: -137.504 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.306 local terms energy: -85.384521 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 15.184 (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: 6 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -224.888778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.888778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.939622 (E_RNA) where: Base-Base interactions energy: -157.594 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.484 local terms energy: -80.861555 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 14.051 (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: 1 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -167.257788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.257788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.167415 (E_RNA) where: Base-Base interactions energy: -108.029 where: short stacking energy: -48.635 Base-Backbone interact. energy: -0.201 local terms energy: -63.938130 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -164.933842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.933842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.565056 (E_RNA) where: Base-Base interactions energy: -108.882 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.283 local terms energy: -64.400456 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -165.544177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.814663 (E_RNA) where: Base-Base interactions energy: -122.185 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.025 local terms energy: -53.604635 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -3.443 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 10.270 (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: 51 Temperature: 0.900000 Total energy: -303.417975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.417975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007843 (E_RNA) where: Base-Base interactions energy: -210.652 where: short stacking energy: -83.063 Base-Backbone interact. energy: 0.031 local terms energy: -100.386712 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -280.678621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.678621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.799872 (E_RNA) where: Base-Base interactions energy: -197.738 where: short stacking energy: -69.516 Base-Backbone interact. energy: 0.582 local terms energy: -95.643140 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 12.121 (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: 4 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -263.503866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.503866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906502 (E_RNA) where: Base-Base interactions energy: -190.164 where: short stacking energy: -82.442 Base-Backbone interact. energy: -1.071 local terms energy: -83.671355 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 11.403 (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: 6 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -222.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.543872 (E_RNA) where: Base-Base interactions energy: -147.841 where: short stacking energy: -65.871 Base-Backbone interact. energy: 2.259 local terms energy: -90.962113 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 14.430 (S_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: 51 Temperature: 1.157143 Total energy: -179.089275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.089275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.006607 (E_RNA) where: Base-Base interactions energy: -123.465 where: short stacking energy: -51.890 Base-Backbone interact. energy: 3.238 local terms energy: -71.779855 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 12.917 (S_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: 51 Temperature: 1.221429 Total energy: -177.458941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.458941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.568445 (E_RNA) where: Base-Base interactions energy: -116.192 where: short stacking energy: -49.423 Base-Backbone interact. energy: -0.212 local terms energy: -64.164442 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 3.110 (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: 1 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -182.043178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.043178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.153814 (E_RNA) where: Base-Base interactions energy: -113.883 where: short stacking energy: -47.627 Base-Backbone interact. energy: -0.646 local terms energy: -72.625396 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 5.111 (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: 51 Temperature: 1.350000 Total energy: -156.085282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.085282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.405879 (E_RNA) where: Base-Base interactions energy: -103.528 where: short stacking energy: -46.399 Base-Backbone interact. energy: -0.123 local terms energy: -57.754922 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 5.321 (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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -300.040131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.040131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.091327 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -82.013 Base-Backbone interact. energy: 1.673 local terms energy: -97.548261 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -273.349550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.349550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.457203 (E_RNA) where: Base-Base interactions energy: -198.064 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.323 local terms energy: -88.070648 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 13.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -267.595495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.595495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.166609 (E_RNA) where: Base-Base interactions energy: -187.843 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.676 local terms energy: -88.647930 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 9.571 (S_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: 52 Temperature: 1.092857 Total energy: -216.120104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.120104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.256606 (E_RNA) where: Base-Base interactions energy: -150.138 where: short stacking energy: -63.201 Base-Backbone interact. energy: -0.208 local terms energy: -76.910708 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -3.670 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 11.137 (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: 52 Temperature: 1.157143 Total energy: -189.902641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.902641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.503591 (E_RNA) where: Base-Base interactions energy: -114.970 where: short stacking energy: -47.654 Base-Backbone interact. energy: -0.088 local terms energy: -89.445030 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 14.601 (S_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: 1.221429 Total energy: -181.651428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.651428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.380318 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -49.118 Base-Backbone interact. energy: -0.990 local terms energy: -53.616337 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -164.235903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.235903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.529268 (E_RNA) where: Base-Base interactions energy: -98.725 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.564 local terms energy: -72.240140 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -141.465060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.465060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.178513 (E_RNA) where: Base-Base interactions energy: -112.728 where: short stacking energy: -28.287 Base-Backbone interact. energy: -0.808 local terms energy: -34.641922 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -6.802 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: 3.595 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -300.193756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.193756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.521011 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -81.877 Base-Backbone interact. energy: -0.393 local terms energy: -98.278219 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -276.184010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.184010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.950807 (E_RNA) where: Base-Base interactions energy: -187.630 where: short stacking energy: -68.615 Base-Backbone interact. energy: -0.550 local terms energy: -96.770504 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -268.515332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.515332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.590703 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.187 local terms energy: -80.211249 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 11.075 (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: 6 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -208.899206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.899206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.681080 (E_RNA) where: Base-Base interactions energy: -150.129 where: short stacking energy: -61.381 Base-Backbone interact. energy: -1.602 local terms energy: -74.949964 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 17.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -193.297264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.297264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.065193 (E_RNA) where: Base-Base interactions energy: -126.166 where: short stacking energy: -63.956 Base-Backbone interact. energy: -0.045 local terms energy: -81.854431 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 14.768 (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: 3 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -181.991849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.991849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.758280 (E_RNA) where: Base-Base interactions energy: -126.677 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.437 local terms energy: -64.643711 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 9.766 (S_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: 53 Temperature: 1.285714 Total energy: -170.612734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.612734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.719157 (E_RNA) where: Base-Base interactions energy: -111.520 where: short stacking energy: -55.109 Base-Backbone interact. energy: -0.765 local terms energy: -71.434955 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.106 (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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -161.850502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.850502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.235988 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -52.497 Base-Backbone interact. energy: 0.765 local terms energy: -59.800836 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -305.515809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.515809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.154264 (E_RNA) where: Base-Base interactions energy: -211.863 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.482 local terms energy: -98.808567 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 5.638 (S_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: 54 Temperature: 0.964286 Total energy: -266.183408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.183408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.963183 (E_RNA) where: Base-Base interactions energy: -193.256 where: short stacking energy: -68.359 Base-Backbone interact. energy: -1.202 local terms energy: -80.504546 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 8.780 (S_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: 1.028571 Total energy: -273.343015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.343015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.504830 (E_RNA) where: Base-Base interactions energy: -194.009 where: short stacking energy: -81.961 Base-Backbone interact. energy: 0.669 local terms energy: -91.164421 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 11.162 (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: 6 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -207.940848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.940848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115499 (E_RNA) where: Base-Base interactions energy: -143.847 where: short stacking energy: -68.726 Base-Backbone interact. energy: 1.938 local terms energy: -81.206555 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 15.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -191.441036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.441036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.127903 (E_RNA) where: Base-Base interactions energy: -147.514 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.118 local terms energy: -57.496214 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 13.687 (S_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: 54 Temperature: 1.221429 Total energy: -186.339916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.339916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.266895 (E_RNA) where: Base-Base interactions energy: -122.966 where: short stacking energy: -60.355 Base-Backbone interact. energy: 0.235 local terms energy: -74.536389 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 10.927 (S_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: 54 Temperature: 1.285714 Total energy: -142.765991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.227956 (E_RNA) where: Base-Base interactions energy: -99.051 where: short stacking energy: -44.588 Base-Backbone interact. energy: -0.766 local terms energy: -58.411553 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 15.462 (S_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: 1.350000 Total energy: -149.619211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.619211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.719074 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.166 local terms energy: -66.578811 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 13.100 (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: 55 Temperature: 0.900000 Total energy: -301.451821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.451821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.247016 (E_RNA) where: Base-Base interactions energy: -207.882 where: short stacking energy: -87.939 Base-Backbone interact. energy: -0.959 local terms energy: -100.406213 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 7.795 (S_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: 55 Temperature: 0.964286 Total energy: -276.746055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.746055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.546657 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -74.090 Base-Backbone interact. energy: -1.832 local terms energy: -84.456616 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -270.488738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.488738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.927759 (E_RNA) where: Base-Base interactions energy: -192.310 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.166 local terms energy: -88.451895 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 10.439 (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: 55 Temperature: 1.092857 Total energy: -217.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.304495 (E_RNA) where: Base-Base interactions energy: -139.688 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.147 local terms energy: -89.469437 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -181.392804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.392804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.697065 (E_RNA) where: Base-Base interactions energy: -133.960 where: short stacking energy: -42.980 Base-Backbone interact. energy: -1.333 local terms energy: -59.404138 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 13.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -193.780697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.780697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.569200 (E_RNA) where: Base-Base interactions energy: -112.782 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.603 local terms energy: -90.184225 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 9.789 (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: 55 Temperature: 1.285714 Total energy: -157.254241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.254241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.497824 (E_RNA) where: Base-Base interactions energy: -96.707 where: short stacking energy: -46.707 Base-Backbone interact. energy: 0.078 local terms energy: -64.869243 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -160.246059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.246059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.087551 (E_RNA) where: Base-Base interactions energy: -97.180 where: short stacking energy: -46.725 Base-Backbone interact. energy: -0.093 local terms energy: -69.813877 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -306.422300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.422300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.808683 (E_RNA) where: Base-Base interactions energy: -218.474 where: short stacking energy: -82.457 Base-Backbone interact. energy: -0.657 local terms energy: -94.677480 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 7.386 (S_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: 56 Temperature: 0.964286 Total energy: -279.588577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.588577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.079419 (E_RNA) where: Base-Base interactions energy: -197.542 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.102 local terms energy: -90.435318 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -257.696315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.696315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.268495 (E_RNA) where: Base-Base interactions energy: -189.472 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.369 local terms energy: -77.428155 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 9.572 (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: 56 Temperature: 1.092857 Total energy: -214.509371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.507782 (E_RNA) where: Base-Base interactions energy: -140.395 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.241 local terms energy: -81.872155 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 7.998 (S_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: 56 Temperature: 1.157143 Total energy: -182.203541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.203541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.011383 (E_RNA) where: Base-Base interactions energy: -118.588 where: short stacking energy: -54.940 Base-Backbone interact. energy: -1.639 local terms energy: -72.784296 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -182.656840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.656840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.669117 (E_RNA) where: Base-Base interactions energy: -136.040 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.829 local terms energy: -57.800250 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 12.012 (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: 8 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -181.176119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.176119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.613473 (E_RNA) where: Base-Base interactions energy: -118.560 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.232 local terms energy: -69.820627 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -178.857691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.857691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.589069 (E_RNA) where: Base-Base interactions energy: -128.369 where: short stacking energy: -57.405 Base-Backbone interact. energy: 2.118 local terms energy: -60.338158 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -307.088220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.088220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.206200 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -90.250 Base-Backbone interact. energy: 0.807 local terms energy: -103.267111 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -270.747422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.747422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.370082 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.960 local terms energy: -80.937395 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 12.623 (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: 4 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -270.361938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.361938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.390139 (E_RNA) where: Base-Base interactions energy: -195.372 where: short stacking energy: -73.573 Base-Backbone interact. energy: 0.527 local terms energy: -82.545491 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -194.232606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.232606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.445193 (E_RNA) where: Base-Base interactions energy: -121.652 where: short stacking energy: -49.329 Base-Backbone interact. energy: 0.919 local terms energy: -86.712037 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 13.213 (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: 6 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -203.478301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.478301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.039096 (E_RNA) where: Base-Base interactions energy: -138.916 where: short stacking energy: -60.999 Base-Backbone interact. energy: -0.336 local terms energy: -71.786773 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -167.045667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.045667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.888108 (E_RNA) where: Base-Base interactions energy: -112.506 where: short stacking energy: -53.517 Base-Backbone interact. energy: -0.238 local terms energy: -63.143584 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 8.842 (S_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: 57 Temperature: 1.285714 Total energy: -159.248620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.248620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.584970 (E_RNA) where: Base-Base interactions energy: -106.209 where: short stacking energy: -30.707 Base-Backbone interact. energy: 0.113 local terms energy: -66.489282 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 13.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -187.854827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.136371 (E_RNA) where: Base-Base interactions energy: -131.926 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.057 local terms energy: -70.152423 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 14.282 (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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -313.003928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.003928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.554880 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.598 local terms energy: -97.094617 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -274.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.333371 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -82.674 Base-Backbone interact. energy: -0.309 local terms energy: -83.560075 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 14.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -259.322149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.322149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.155116 (E_RNA) where: Base-Base interactions energy: -188.262 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.520 local terms energy: -85.372820 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 14.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -189.087372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.087372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.890240 (E_RNA) where: Base-Base interactions energy: -122.931 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.077 local terms energy: -77.881993 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 11.803 (S_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: 58 Temperature: 1.157143 Total energy: -242.122734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.122734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.118195 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.781 local terms energy: -95.206518 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -164.373939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.373939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.745448 (E_RNA) where: Base-Base interactions energy: -102.781 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.269 local terms energy: -69.695120 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 8.372 (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: 1 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -198.115704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.115704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.256586 (E_RNA) where: Base-Base interactions energy: -130.912 where: short stacking energy: -53.976 Base-Backbone interact. energy: -0.280 local terms energy: -77.064409 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -149.655182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.655182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.514341 (E_RNA) where: Base-Base interactions energy: -95.067 where: short stacking energy: -32.559 Base-Backbone interact. energy: 1.843 local terms energy: -67.289883 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: 4.311 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -295.128539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.128539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.975047 (E_RNA) where: Base-Base interactions energy: -202.451 where: short stacking energy: -87.009 Base-Backbone interact. energy: -1.042 local terms energy: -99.481278 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 7.847 (S_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: 59 Temperature: 0.964286 Total energy: -266.085941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.085941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.262689 (E_RNA) where: Base-Base interactions energy: -193.712 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.215 local terms energy: -84.335355 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 12.177 (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: 4 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -269.424899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.424899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.186577 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -71.533 Base-Backbone interact. energy: -0.821 local terms energy: -83.510457 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 14.762 (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: 6 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -228.814713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.014423 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.811 local terms energy: -89.519749 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -174.361523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.361523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.557281 (E_RNA) where: Base-Base interactions energy: -112.622 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.730 local terms energy: -74.204790 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -190.573363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.573363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.474411 (E_RNA) where: Base-Base interactions energy: -139.955 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.421 local terms energy: -66.098430 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 15.901 (S_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: 59 Temperature: 1.285714 Total energy: -142.596164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.987538 (E_RNA) where: Base-Base interactions energy: -106.527 where: short stacking energy: -48.403 Base-Backbone interact. energy: -0.228 local terms energy: -45.233199 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -8.679 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -164.592029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.592029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.589260 (E_RNA) where: Base-Base interactions energy: -114.624 where: short stacking energy: -37.681 Base-Backbone interact. energy: 0.114 local terms energy: -61.079187 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -310.296858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.296858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.523954 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -95.231 Base-Backbone interact. energy: -0.315 local terms energy: -91.845058 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 8.227 (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: 2 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -276.951336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.951336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.086740 (E_RNA) where: Base-Base interactions energy: -205.896 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.058 local terms energy: -80.132632 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 9.135 (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: 60 Temperature: 1.028571 Total energy: -275.093868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.093868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.964756 (E_RNA) where: Base-Base interactions energy: -200.653 where: short stacking energy: -77.334 Base-Backbone interact. energy: 0.271 local terms energy: -86.581917 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 11.871 (S_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: 60 Temperature: 1.092857 Total energy: -237.375542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.375542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.061064 (E_RNA) where: Base-Base interactions energy: -167.011 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.089 local terms energy: -79.961265 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 9.686 (S_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: 1.157143 Total energy: -214.084619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.084619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.876842 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -48.765 Base-Backbone interact. energy: -0.234 local terms energy: -74.879384 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 7.792 (S_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: 60 Temperature: 1.221429 Total energy: -177.236716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.236716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.919407 (E_RNA) where: Base-Base interactions energy: -113.433 where: short stacking energy: -48.575 Base-Backbone interact. energy: -0.307 local terms energy: -75.179469 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 11.683 (S_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: 60 Temperature: 1.285714 Total energy: -179.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.084578 (E_RNA) where: Base-Base interactions energy: -122.284 where: short stacking energy: -48.340 Base-Backbone interact. energy: 1.488 local terms energy: -65.288485 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -161.948258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.948258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.874140 (E_RNA) where: Base-Base interactions energy: -106.753 where: short stacking energy: -53.487 Base-Backbone interact. energy: 1.768 local terms energy: -64.888672 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -319.280894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.280894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.024351 (E_RNA) where: Base-Base interactions energy: -224.627 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.555 local terms energy: -101.842015 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 7.743 (S_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: 0.964286 Total energy: -288.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.352546 (E_RNA) where: Base-Base interactions energy: -203.591 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.479 local terms energy: -95.282964 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 11.333 (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: 2 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -279.848173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.848173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.022800 (E_RNA) where: Base-Base interactions energy: -195.182 where: short stacking energy: -71.291 Base-Backbone interact. energy: -0.162 local terms energy: -94.678675 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -264.293898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.293898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531231 (E_RNA) where: Base-Base interactions energy: -180.857 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.160 local terms energy: -95.514360 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 12.237 (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: 1 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -205.086029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.086029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.259316 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.365 local terms energy: -86.670699 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 20.173 (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: 61 Temperature: 1.221429 Total energy: -182.634668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.658056 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.162 local terms energy: -70.135805 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 13.023 (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: 3 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -175.798463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.798463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.707743 (E_RNA) where: Base-Base interactions energy: -123.516 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.161 local terms energy: -63.030837 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 10.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -161.282751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.282751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.176311 (E_RNA) where: Base-Base interactions energy: -105.257 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.026 local terms energy: -63.893252 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 7.894 (S_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: 62 Temperature: 0.900000 Total energy: -313.979186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.979186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.969274 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -93.044 Base-Backbone interact. energy: 0.102 local terms energy: -99.271671 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -287.268695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.268695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.565767 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -77.351 Base-Backbone interact. energy: 0.599 local terms energy: -86.752059 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -271.453676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.453676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.475537 (E_RNA) where: Base-Base interactions energy: -185.167 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.347 local terms energy: -97.961847 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 12.022 (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: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -265.464850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.464850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.688711 (E_RNA) where: Base-Base interactions energy: -195.838 where: short stacking energy: -75.795 Base-Backbone interact. energy: -0.128 local terms energy: -79.722290 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -188.812627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.812627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.055086 (E_RNA) where: Base-Base interactions energy: -146.823 where: short stacking energy: -50.527 Base-Backbone interact. energy: -0.562 local terms energy: -58.669573 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 17.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -172.329669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.329669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.072222 (E_RNA) where: Base-Base interactions energy: -110.708 where: short stacking energy: -39.483 Base-Backbone interact. energy: 0.497 local terms energy: -78.861108 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 16.743 (S_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: 1.285714 Total energy: -173.389809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.389809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.359475 (E_RNA) where: Base-Base interactions energy: -106.792 where: short stacking energy: -44.952 Base-Backbone interact. energy: 0.830 local terms energy: -75.397825 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -163.314295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.314295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.093549 (E_RNA) where: Base-Base interactions energy: -112.580 where: short stacking energy: -43.327 Base-Backbone interact. energy: -0.362 local terms energy: -57.152225 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 6.779 (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: 63 Temperature: 0.900000 Total energy: -313.088999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.088999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.999067 (E_RNA) where: Base-Base interactions energy: -223.952 where: short stacking energy: -81.719 Base-Backbone interact. energy: -0.799 local terms energy: -95.247657 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -268.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.410248 (E_RNA) where: Base-Base interactions energy: -190.860 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.173 local terms energy: -91.376808 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 13.860 (S_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: 1.028571 Total energy: -281.461397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.461397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.364742 (E_RNA) where: Base-Base interactions energy: -192.964 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.540 local terms energy: -97.860419 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 9.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -273.183436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.183436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.318723 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.648 local terms energy: -90.069230 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 10.135 (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: 1 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -214.981034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.981034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.096165 (E_RNA) where: Base-Base interactions energy: -141.529 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.461 local terms energy: -82.106440 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -155.756961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.756961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.203773 (E_RNA) where: Base-Base interactions energy: -99.864 where: short stacking energy: -39.108 Base-Backbone interact. energy: 0.633 local terms energy: -67.973228 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -144.960185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.960185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.509311 (E_RNA) where: Base-Base interactions energy: -87.039 where: short stacking energy: -35.221 Base-Backbone interact. energy: -0.640 local terms energy: -65.830300 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -157.824333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.824333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.158600 (E_RNA) where: Base-Base interactions energy: -102.515 where: short stacking energy: -37.152 Base-Backbone interact. energy: -0.494 local terms energy: -61.149599 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -301.575905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.575905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.070638 (E_RNA) where: Base-Base interactions energy: -211.844 where: short stacking energy: -82.842 Base-Backbone interact. energy: -1.117 local terms energy: -95.109576 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -266.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.599588 (E_RNA) where: Base-Base interactions energy: -200.551 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.333 local terms energy: -75.715585 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 9.794 (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: 6 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -277.187027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.187027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.190700 (E_RNA) where: Base-Base interactions energy: -192.359 where: short stacking energy: -82.818 Base-Backbone interact. energy: -1.233 local terms energy: -94.599607 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -277.623338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.423946 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.283 local terms energy: -89.314501 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -243.212154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.212154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.924615 (E_RNA) where: Base-Base interactions energy: -158.219 where: short stacking energy: -66.191 Base-Backbone interact. energy: -1.521 local terms energy: -93.183913 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -160.365552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.365552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.064875 (E_RNA) where: Base-Base interactions energy: -103.168 where: short stacking energy: -46.190 Base-Backbone interact. energy: -0.595 local terms energy: -70.302026 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 13.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -162.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.359520 (E_RNA) where: Base-Base interactions energy: -98.956 where: short stacking energy: -48.735 Base-Backbone interact. energy: 0.325 local terms energy: -69.728696 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -141.365689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.365689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.693071 (E_RNA) where: Base-Base interactions energy: -88.506 where: short stacking energy: -26.999 Base-Backbone interact. energy: -1.403 local terms energy: -56.784356 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: 3.479 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -293.230675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.230675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.100644 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.809 local terms energy: -87.012120 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 6.870 (S_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: 65 Temperature: 0.964286 Total energy: -277.046425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.046425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.088449 (E_RNA) where: Base-Base interactions energy: -184.108 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.478 local terms energy: -103.502032 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 11.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -288.113456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.113456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.772546 (E_RNA) where: Base-Base interactions energy: -203.885 where: short stacking energy: -78.907 Base-Backbone interact. energy: 0.292 local terms energy: -94.179635 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -267.756345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.756345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.907415 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.746 local terms energy: -87.571572 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 11.151 (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: 65 Temperature: 1.157143 Total energy: -230.442657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.442657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.576752 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.369 local terms energy: -77.686613 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 11.134 (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: 8 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -169.229817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.229817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.041081 (E_RNA) where: Base-Base interactions energy: -109.309 where: short stacking energy: -56.933 Base-Backbone interact. energy: -2.275 local terms energy: -65.457084 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 7.811 (S_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: 65 Temperature: 1.285714 Total energy: -155.478861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.478861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.101817 (E_RNA) where: Base-Base interactions energy: -96.526 where: short stacking energy: -41.554 Base-Backbone interact. energy: -0.493 local terms energy: -69.082716 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 10.623 (S_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: 65 Temperature: 1.350000 Total energy: -175.489961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.489961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.865534 (E_RNA) where: Base-Base interactions energy: -122.487 where: short stacking energy: -43.031 Base-Backbone interact. energy: -0.362 local terms energy: -60.017271 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 7.376 (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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -281.206607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.206607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.201810 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.795 local terms energy: -94.184408 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -296.337887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.337887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171129 (E_RNA) where: Base-Base interactions energy: -211.438 where: short stacking energy: -85.988 Base-Backbone interact. energy: 0.022 local terms energy: -90.754648 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 5.833 (S_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: 66 Temperature: 1.028571 Total energy: -276.167266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.167266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.601340 (E_RNA) where: Base-Base interactions energy: -202.664 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.867 local terms energy: -86.071059 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 13.434 (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: 4 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -273.539513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.084003 (E_RNA) where: Base-Base interactions energy: -200.038 where: short stacking energy: -77.491 Base-Backbone interact. energy: 1.821 local terms energy: -85.867257 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -235.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.112905 (E_RNA) where: Base-Base interactions energy: -162.429 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.385 local terms energy: -84.298533 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 11.256 (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: 8 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -170.227516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.227516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.446458 (E_RNA) where: Base-Base interactions energy: -103.290 where: short stacking energy: -43.807 Base-Backbone interact. energy: -0.123 local terms energy: -71.033023 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 4.219 (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: 3 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -175.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.570440 (E_RNA) where: Base-Base interactions energy: -120.421 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.698 local terms energy: -61.450838 where: bonds (distance) C4'-P energy: -9.649 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -127.185338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.185338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.278138 (E_RNA) where: Base-Base interactions energy: -69.102 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.229 local terms energy: -66.947493 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 9.093 (S_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: 67 Temperature: 0.900000 Total energy: -290.070962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.070962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.735960 (E_RNA) where: Base-Base interactions energy: -199.522 where: short stacking energy: -82.301 Base-Backbone interact. energy: -0.938 local terms energy: -99.276231 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 9.665 (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: 7 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -298.636535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.636535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.291601 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -92.688 Base-Backbone interact. energy: 0.591 local terms energy: -83.222071 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 6.655 (S_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: 67 Temperature: 1.028571 Total energy: -286.161286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.161286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.617374 (E_RNA) where: Base-Base interactions energy: -210.208 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.494 local terms energy: -84.915178 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 9.456 (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: 4 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -270.571938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.571938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.077397 (E_RNA) where: Base-Base interactions energy: -205.729 where: short stacking energy: -68.241 Base-Backbone interact. energy: 0.601 local terms energy: -77.950136 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 12.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -243.648744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.648744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.656082 (E_RNA) where: Base-Base interactions energy: -170.113 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.131 local terms energy: -83.412519 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -179.311883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.311883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.806691 (E_RNA) where: Base-Base interactions energy: -108.706 where: short stacking energy: -48.409 Base-Backbone interact. energy: -0.716 local terms energy: -78.384478 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 8.495 (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: 3 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -182.336200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.336200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.096622 (E_RNA) where: Base-Base interactions energy: -126.168 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.075 local terms energy: -62.853098 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 6.760 (S_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: 67 Temperature: 1.350000 Total energy: -122.460615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.460615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.484985 (E_RNA) where: Base-Base interactions energy: -75.275 where: short stacking energy: -23.601 Base-Backbone interact. energy: -0.064 local terms energy: -63.145901 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 16.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -308.963695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.963695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.912896 (E_RNA) where: Base-Base interactions energy: -219.404 where: short stacking energy: -87.629 Base-Backbone interact. energy: -1.134 local terms energy: -93.375228 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 4.949 (S_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: 68 Temperature: 0.964286 Total energy: -280.692274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.692274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.901052 (E_RNA) where: Base-Base interactions energy: -200.641 where: short stacking energy: -80.370 Base-Backbone interact. energy: -1.377 local terms energy: -88.883258 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -271.329605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.329605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.445104 (E_RNA) where: Base-Base interactions energy: -190.232 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.441 local terms energy: -91.772555 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -273.655179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.655179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.535637 (E_RNA) where: Base-Base interactions energy: -197.360 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.419 local terms energy: -86.756636 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -233.477071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.773631 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -61.235 Base-Backbone interact. energy: 0.267 local terms energy: -81.323078 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -203.909912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.909912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.254188 (E_RNA) where: Base-Base interactions energy: -118.984 where: short stacking energy: -51.192 Base-Backbone interact. energy: 1.500 local terms energy: -91.769770 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -157.735630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.735630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.381259 (E_RNA) where: Base-Base interactions energy: -97.669 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.886 local terms energy: -76.826187 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 17.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -180.964195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.964195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.992511 (E_RNA) where: Base-Base interactions energy: -124.927 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.906 local terms energy: -65.159530 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -3.380 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 10.028 (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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -322.744998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.744998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380875 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -90.569 Base-Backbone interact. energy: -1.907 local terms energy: -93.805786 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 5.636 (S_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: 69 Temperature: 0.964286 Total energy: -278.661574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.345913 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -72.128 Base-Backbone interact. energy: -0.745 local terms energy: -92.421768 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 12.684 (S_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: 69 Temperature: 1.028571 Total energy: -273.811348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.811348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.844227 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -69.996 Base-Backbone interact. energy: -0.401 local terms energy: -96.861871 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 14.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -262.550492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.550492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.986558 (E_RNA) where: Base-Base interactions energy: -188.944 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.532 local terms energy: -86.510568 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 13.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -228.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.328295 (E_RNA) where: Base-Base interactions energy: -164.703 where: short stacking energy: -53.707 Base-Backbone interact. energy: 2.852 local terms energy: -77.477298 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -187.472023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.472023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.301055 (E_RNA) where: Base-Base interactions energy: -117.396 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.874 local terms energy: -77.030870 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 7.829 (S_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: 69 Temperature: 1.285714 Total energy: -160.001880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.001880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.448952 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.462 local terms energy: -60.068626 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 17.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -162.625934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.625934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.220551 (E_RNA) where: Base-Base interactions energy: -117.238 where: short stacking energy: -44.567 Base-Backbone interact. energy: 0.992 local terms energy: -60.974623 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -309.745361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.779970 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.019 local terms energy: -98.980854 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 6.035 (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: 6 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -294.945095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.468335 (E_RNA) where: Base-Base interactions energy: -206.848 where: short stacking energy: -86.156 Base-Backbone interact. energy: -1.193 local terms energy: -99.426998 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -271.385080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.385080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837102 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.452 local terms energy: -84.485246 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -275.386278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.386278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.988977 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.319 local terms energy: -91.862262 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 11.603 (S_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: 70 Temperature: 1.157143 Total energy: -227.041436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.041436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.303083 (E_RNA) where: Base-Base interactions energy: -163.779 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.284 local terms energy: -76.239501 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 13.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -198.353037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.353037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.707801 (E_RNA) where: Base-Base interactions energy: -128.583 where: short stacking energy: -52.948 Base-Backbone interact. energy: -1.459 local terms energy: -75.666357 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 7.355 (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: 5 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -158.057649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.057649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.697273 (E_RNA) where: Base-Base interactions energy: -105.525 where: short stacking energy: -49.898 Base-Backbone interact. energy: -0.412 local terms energy: -67.760745 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -0.261 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -196.888849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.888849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.803234 (E_RNA) where: Base-Base interactions energy: -136.914 where: short stacking energy: -52.534 Base-Backbone interact. energy: -0.864 local terms energy: -69.025124 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -314.181119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.181119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.449329 (E_RNA) where: Base-Base interactions energy: -226.729 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.709 local terms energy: -93.010375 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 6.268 (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: 4 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -270.601991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.601991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.016227 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -79.432 Base-Backbone interact. energy: 0.587 local terms energy: -81.994482 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -292.554970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.554970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.840402 (E_RNA) where: Base-Base interactions energy: -207.150 where: short stacking energy: -87.305 Base-Backbone interact. energy: 1.397 local terms energy: -98.087693 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 11.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -257.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.828904 (E_RNA) where: Base-Base interactions energy: -181.568 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.370 local terms energy: -84.890897 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 8.912 (S_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: 1.157143 Total energy: -268.186236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.616410 (E_RNA) where: Base-Base interactions energy: -198.876 where: short stacking energy: -78.322 Base-Backbone interact. energy: -0.846 local terms energy: -80.894502 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -179.734587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.734587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.178438 (E_RNA) where: Base-Base interactions energy: -115.073 where: short stacking energy: -49.726 Base-Backbone interact. energy: -0.298 local terms energy: -75.808326 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -198.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.133902 (E_RNA) where: Base-Base interactions energy: -128.644 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.116 local terms energy: -76.374332 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 6.731 (S_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: 71 Temperature: 1.350000 Total energy: -183.588556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.588556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.484850 (E_RNA) where: Base-Base interactions energy: -128.005 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.254 local terms energy: -64.226157 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 8.896 (S_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: 72 Temperature: 0.900000 Total energy: -312.012314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.012314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.286890 (E_RNA) where: Base-Base interactions energy: -229.610 where: short stacking energy: -88.104 Base-Backbone interact. energy: 0.500 local terms energy: -90.176918 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 7.275 (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: 72 Temperature: 0.964286 Total energy: -274.130849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.836034 (E_RNA) where: Base-Base interactions energy: -192.971 where: short stacking energy: -76.132 Base-Backbone interact. energy: -0.596 local terms energy: -94.269749 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 13.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -276.288259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.288259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.123573 (E_RNA) where: Base-Base interactions energy: -196.487 where: short stacking energy: -91.035 Base-Backbone interact. energy: 0.698 local terms energy: -92.334380 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 11.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -263.042238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.042238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.442315 (E_RNA) where: Base-Base interactions energy: -179.319 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.215 local terms energy: -90.908336 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -259.514716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.514716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.790923 (E_RNA) where: Base-Base interactions energy: -187.718 where: short stacking energy: -77.212 Base-Backbone interact. energy: -0.483 local terms energy: -80.590537 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -173.920163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.920163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.621956 (E_RNA) where: Base-Base interactions energy: -118.235 where: short stacking energy: -57.612 Base-Backbone interact. energy: -0.461 local terms energy: -70.925789 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -223.435207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.435207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.434508 (E_RNA) where: Base-Base interactions energy: -160.239 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.362 local terms energy: -69.833051 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 6.999 (S_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: 72 Temperature: 1.350000 Total energy: -176.986709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.986709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.892135 (E_RNA) where: Base-Base interactions energy: -120.763 where: short stacking energy: -51.881 Base-Backbone interact. energy: -0.838 local terms energy: -61.291057 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -295.490050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.490050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.674146 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -96.587 Base-Backbone interact. energy: -1.379 local terms energy: -90.462842 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -286.860298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.860298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.913501 (E_RNA) where: Base-Base interactions energy: -199.566 where: short stacking energy: -96.800 Base-Backbone interact. energy: 0.819 local terms energy: -98.166957 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 10.053 (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: 4 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -284.869507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.869507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.542140 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.131 local terms energy: -91.738579 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -286.809796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.809796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.056779 (E_RNA) where: Base-Base interactions energy: -204.768 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.041 local terms energy: -91.248059 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -263.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.676145 (E_RNA) where: Base-Base interactions energy: -190.947 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.495 local terms energy: -82.233655 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 10.079 (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: 3 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -225.457486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.457486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.194650 (E_RNA) where: Base-Base interactions energy: -151.613 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.303 local terms energy: -84.279286 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -162.925445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.925445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.569152 (E_RNA) where: Base-Base interactions energy: -99.477 where: short stacking energy: -41.758 Base-Backbone interact. energy: -0.348 local terms energy: -81.743933 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 18.644 (S_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: 73 Temperature: 1.350000 Total energy: -171.770422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.770422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.959240 (E_RNA) where: Base-Base interactions energy: -112.265 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.285 local terms energy: -63.408483 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -5.675 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 4.189 (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: 74 Temperature: 0.900000 Total energy: -300.383865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.383865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.536395 (E_RNA) where: Base-Base interactions energy: -203.188 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.388 local terms energy: -101.960066 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -277.821643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.730122 (E_RNA) where: Base-Base interactions energy: -190.396 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.398 local terms energy: -95.936015 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -278.728044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.728044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.302845 (E_RNA) where: Base-Base interactions energy: -200.571 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.661 local terms energy: -86.070131 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -275.681375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.681375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.609982 (E_RNA) where: Base-Base interactions energy: -185.540 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.137 local terms energy: -101.932745 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 11.929 (S_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: 74 Temperature: 1.157143 Total energy: -262.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.530051 (E_RNA) where: Base-Base interactions energy: -189.147 where: short stacking energy: -72.876 Base-Backbone interact. energy: -0.545 local terms energy: -82.837766 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 10.511 (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: 3 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -241.040389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.040389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.130855 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.137 local terms energy: -74.735741 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -186.517118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.517118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.635320 (E_RNA) where: Base-Base interactions energy: -126.582 where: short stacking energy: -63.091 Base-Backbone interact. energy: -1.412 local terms energy: -64.641759 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 6.118 (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: 74 Temperature: 1.350000 Total energy: -149.127072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.127072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.493235 (E_RNA) where: Base-Base interactions energy: -96.991 where: short stacking energy: -44.468 Base-Backbone interact. energy: -0.171 local terms energy: -72.331247 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 20.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -293.193282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.193282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.494046 (E_RNA) where: Base-Base interactions energy: -205.199 where: short stacking energy: -85.004 Base-Backbone interact. energy: -1.010 local terms energy: -92.285297 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 5.301 (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: 75 Temperature: 0.964286 Total energy: -277.101591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.137103 (E_RNA) where: Base-Base interactions energy: -192.916 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.238 local terms energy: -93.982678 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 10.036 (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: 4 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -276.795484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.795484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.171031 (E_RNA) where: Base-Base interactions energy: -199.702 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.359 local terms energy: -85.110225 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -262.973106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.942014 (E_RNA) where: Base-Base interactions energy: -193.805 where: short stacking energy: -65.880 Base-Backbone interact. energy: -0.762 local terms energy: -81.374758 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 12.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -270.948496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.948496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.647574 (E_RNA) where: Base-Base interactions energy: -192.845 where: short stacking energy: -76.886 Base-Backbone interact. energy: 1.272 local terms energy: -89.075086 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -241.936857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.495211 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.180 local terms energy: -73.108612 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -195.076299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.076299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.571157 (E_RNA) where: Base-Base interactions energy: -123.253 where: short stacking energy: -45.560 Base-Backbone interact. energy: -0.912 local terms energy: -75.405991 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 4.495 (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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -151.722201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.722201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.751517 (E_RNA) where: Base-Base interactions energy: -98.955 where: short stacking energy: -43.835 Base-Backbone interact. energy: 0.187 local terms energy: -68.983645 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -6.244 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 16.029 (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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -289.027087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.027087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178959 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.812 local terms energy: -94.998744 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -279.364882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.280941 (E_RNA) where: Base-Base interactions energy: -189.337 where: short stacking energy: -79.852 Base-Backbone interact. energy: -0.209 local terms energy: -99.735643 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -286.649097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.649097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.395450 (E_RNA) where: Base-Base interactions energy: -196.550 where: short stacking energy: -77.867 Base-Backbone interact. energy: 0.767 local terms energy: -102.612985 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 11.746 (S_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: 76 Temperature: 1.092857 Total energy: -261.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.869021 (E_RNA) where: Base-Base interactions energy: -179.667 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.941 local terms energy: -90.261470 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 9.293 (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: 1 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -269.300446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.899904 (E_RNA) where: Base-Base interactions energy: -199.508 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.101 local terms energy: -80.291473 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -232.018748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.018748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.397348 (E_RNA) where: Base-Base interactions energy: -165.487 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.184 local terms energy: -75.725890 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -201.178401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.178401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.271363 (E_RNA) where: Base-Base interactions energy: -127.633 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.413 local terms energy: -78.225500 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 5.093 (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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -155.644604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.644604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.910644 (E_RNA) where: Base-Base interactions energy: -95.820 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.316 local terms energy: -69.774718 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 10.266 (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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -298.843859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.843859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.479173 (E_RNA) where: Base-Base interactions energy: -200.696 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.677 local terms energy: -103.106187 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -294.914142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.914142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618589 (E_RNA) where: Base-Base interactions energy: -198.462 where: short stacking energy: -82.697 Base-Backbone interact. energy: -0.681 local terms energy: -104.475640 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 8.704 (S_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: 77 Temperature: 1.028571 Total energy: -262.581262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.057744 (E_RNA) where: Base-Base interactions energy: -186.891 where: short stacking energy: -72.180 Base-Backbone interact. energy: 0.490 local terms energy: -85.657008 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -273.826906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.826906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.703159 (E_RNA) where: Base-Base interactions energy: -196.795 where: short stacking energy: -77.901 Base-Backbone interact. energy: -1.215 local terms energy: -85.693216 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -251.122002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.122002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.316130 (E_RNA) where: Base-Base interactions energy: -173.507 where: short stacking energy: -68.096 Base-Backbone interact. energy: 0.538 local terms energy: -86.347262 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 8.194 (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: 8 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -206.653182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.653182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.665667 (E_RNA) where: Base-Base interactions energy: -138.404 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.270 local terms energy: -72.991842 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 5.012 (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: 3 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -227.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.975415 (E_RNA) where: Base-Base interactions energy: -165.569 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.721 local terms energy: -70.685544 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -148.231927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.231927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.607496 (E_RNA) where: Base-Base interactions energy: -103.986 where: short stacking energy: -50.358 Base-Backbone interact. energy: -0.326 local terms energy: -58.295474 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 14.376 (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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -303.877881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.877881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.123803 (E_RNA) where: Base-Base interactions energy: -217.070 where: short stacking energy: -81.605 Base-Backbone interact. energy: -1.053 local terms energy: -95.000055 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -287.469990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.469990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.885455 (E_RNA) where: Base-Base interactions energy: -198.604 where: short stacking energy: -86.602 Base-Backbone interact. energy: 1.020 local terms energy: -96.300791 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 6.415 (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: 1 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -270.658095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.658095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.808593 (E_RNA) where: Base-Base interactions energy: -189.321 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.946 local terms energy: -91.541804 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 11.150 (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: 6 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -251.057145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.057145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.553965 (E_RNA) where: Base-Base interactions energy: -178.199 where: short stacking energy: -63.991 Base-Backbone interact. energy: -0.720 local terms energy: -81.635104 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 9.497 (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: 2 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -256.373174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.373174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.285151 (E_RNA) where: Base-Base interactions energy: -184.451 where: short stacking energy: -66.063 Base-Backbone interact. energy: -0.300 local terms energy: -83.535050 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 11.912 (S_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: 78 Temperature: 1.221429 Total energy: -189.720335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.720335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.706641 (E_RNA) where: Base-Base interactions energy: -125.116 where: short stacking energy: -49.934 Base-Backbone interact. energy: -0.212 local terms energy: -70.378510 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -218.190547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.190547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.918195 (E_RNA) where: Base-Base interactions energy: -150.986 where: short stacking energy: -51.962 Base-Backbone interact. energy: 1.092 local terms energy: -80.024178 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -10.232 Dist. restrs. and SS energy: 11.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -152.670838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.670838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.661520 (E_RNA) where: Base-Base interactions energy: -99.375 where: short stacking energy: -38.921 Base-Backbone interact. energy: -0.194 local terms energy: -68.092231 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 14.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -297.971035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.971035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.229009 (E_RNA) where: Base-Base interactions energy: -212.087 where: short stacking energy: -84.380 Base-Backbone interact. energy: 0.241 local terms energy: -95.382974 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 9.258 (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: 1 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -282.670336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.670336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.988473 (E_RNA) where: Base-Base interactions energy: -202.924 where: short stacking energy: -83.456 Base-Backbone interact. energy: 0.411 local terms energy: -91.475267 where: bonds (distance) C4'-P energy: -7.891 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -278.278881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.278881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.189750 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -81.849 Base-Backbone interact. energy: 1.602 local terms energy: -91.387631 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 6.911 (S_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: 79 Temperature: 1.092857 Total energy: -267.959508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.959508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632571 (E_RNA) where: Base-Base interactions energy: -183.721 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.497 local terms energy: -90.413831 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 6.673 (S_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: 79 Temperature: 1.157143 Total energy: -252.517362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.517362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.360227 (E_RNA) where: Base-Base interactions energy: -173.355 where: short stacking energy: -62.464 Base-Backbone interact. energy: -0.949 local terms energy: -88.057205 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 9.843 (S_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: 79 Temperature: 1.221429 Total energy: -236.498020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.498020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191941 (E_RNA) where: Base-Base interactions energy: -166.287 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.871 local terms energy: -81.034277 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 11.694 (S_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: 79 Temperature: 1.285714 Total energy: -186.762533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.762533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.352262 (E_RNA) where: Base-Base interactions energy: -136.741 where: short stacking energy: -50.692 Base-Backbone interact. energy: -1.154 local terms energy: -53.456813 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -4.425 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 4.590 (S_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: 79 Temperature: 1.350000 Total energy: -153.353486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.353486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.538056 (E_RNA) where: Base-Base interactions energy: -94.831 where: short stacking energy: -47.828 Base-Backbone interact. energy: -0.636 local terms energy: -75.070823 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 17.185 (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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -296.219852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.718092 (E_RNA) where: Base-Base interactions energy: -215.613 where: short stacking energy: -83.295 Base-Backbone interact. energy: -1.009 local terms energy: -90.096216 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -295.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080029 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -87.543 Base-Backbone interact. energy: 0.541 local terms energy: -98.517984 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 7.828 (S_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: 80 Temperature: 1.028571 Total energy: -283.503198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.503198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.433855 (E_RNA) where: Base-Base interactions energy: -204.940 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.346 local terms energy: -88.148334 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 9.931 (S_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: 1.092857 Total energy: -270.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534659 (E_RNA) where: Base-Base interactions energy: -198.267 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.370 local terms energy: -79.898062 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -273.152670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.152670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.126169 (E_RNA) where: Base-Base interactions energy: -188.882 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.486 local terms energy: -92.757332 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 8.973 (S_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: 80 Temperature: 1.221429 Total energy: -236.096847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.096847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.492920 (E_RNA) where: Base-Base interactions energy: -170.184 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.132 local terms energy: -80.176481 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -191.623223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.623223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.402140 (E_RNA) where: Base-Base interactions energy: -129.815 where: short stacking energy: -59.841 Base-Backbone interact. energy: -1.241 local terms energy: -66.345645 where: bonds (distance) C4'-P energy: -6.737 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -162.988284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.988284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.621727 (E_RNA) where: Base-Base interactions energy: -101.923 where: short stacking energy: -43.274 Base-Backbone interact. energy: -0.744 local terms energy: -69.954703 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 9.633 (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: 81 Temperature: 0.900000 Total energy: -297.459230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.459230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.799060 (E_RNA) where: Base-Base interactions energy: -207.525 where: short stacking energy: -82.105 Base-Backbone interact. energy: 0.093 local terms energy: -101.367762 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 11.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -282.437183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.437183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.385666 (E_RNA) where: Base-Base interactions energy: -205.781 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.930 local terms energy: -83.674978 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -281.623897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.623897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.867124 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.553 local terms energy: -99.850564 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -259.530919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.530919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.340169 (E_RNA) where: Base-Base interactions energy: -180.267 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.988 local terms energy: -88.085923 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -240.612147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.612147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.819641 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -69.217 Base-Backbone interact. energy: -1.305 local terms energy: -78.883650 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 6.207 (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: 8 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -205.539177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.539177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.529591 (E_RNA) where: Base-Base interactions energy: -123.570 where: short stacking energy: -53.606 Base-Backbone interact. energy: -0.216 local terms energy: -86.744183 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -239.611432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.611432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.014575 (E_RNA) where: Base-Base interactions energy: -177.121 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.323 local terms energy: -71.571213 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 9.403 (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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -161.517962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.517962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.475924 (E_RNA) where: Base-Base interactions energy: -99.645 where: short stacking energy: -36.144 Base-Backbone interact. energy: 0.663 local terms energy: -72.493691 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 9.958 (S_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: -301.770640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.770640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.306607 (E_RNA) where: Base-Base interactions energy: -206.147 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.199 local terms energy: -103.960220 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 8.536 (S_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: 82 Temperature: 0.964286 Total energy: -288.630766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.630766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.316112 (E_RNA) where: Base-Base interactions energy: -204.822 where: short stacking energy: -80.172 Base-Backbone interact. energy: -1.009 local terms energy: -92.484928 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -262.997169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.997169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.754651 (E_RNA) where: Base-Base interactions energy: -178.591 where: short stacking energy: -69.688 Base-Backbone interact. energy: -0.872 local terms energy: -90.291565 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 6.757 (S_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: 82 Temperature: 1.092857 Total energy: -271.503289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.503289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.543587 (E_RNA) where: Base-Base interactions energy: -193.263 where: short stacking energy: -77.300 Base-Backbone interact. energy: 0.772 local terms energy: -90.052019 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 11.040 (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: 7 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -256.235716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.235716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.474302 (E_RNA) where: Base-Base interactions energy: -183.839 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.028 local terms energy: -82.607676 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -202.368262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.368262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.048908 (E_RNA) where: Base-Base interactions energy: -139.516 where: short stacking energy: -61.500 Base-Backbone interact. energy: 0.523 local terms energy: -70.056085 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -199.091743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.091743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.720734 (E_RNA) where: Base-Base interactions energy: -138.429 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.028 local terms energy: -65.264288 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 4.629 (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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -162.732207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.732207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.377716 (E_RNA) where: Base-Base interactions energy: -96.087 where: short stacking energy: -43.805 Base-Backbone interact. energy: 0.693 local terms energy: -76.984128 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -300.327819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.327819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.590936 (E_RNA) where: Base-Base interactions energy: -207.295 where: short stacking energy: -88.968 Base-Backbone interact. energy: -0.155 local terms energy: -102.140754 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -281.259737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.259737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.142943 (E_RNA) where: Base-Base interactions energy: -200.232 where: short stacking energy: -72.701 Base-Backbone interact. energy: 0.106 local terms energy: -90.016474 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -264.786961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.786961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.102914 (E_RNA) where: Base-Base interactions energy: -182.990 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.311 local terms energy: -91.801928 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -256.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.416837 (E_RNA) where: Base-Base interactions energy: -184.007 where: short stacking energy: -75.209 Base-Backbone interact. energy: -1.116 local terms energy: -80.293435 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -254.746161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.746161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.735366 (E_RNA) where: Base-Base interactions energy: -174.519 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.079 local terms energy: -91.137910 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -214.325980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.325980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.584149 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -71.492 Base-Backbone interact. energy: -0.900 local terms energy: -71.690895 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 8.258 (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: 6 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -199.195222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.195222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.685401 (E_RNA) where: Base-Base interactions energy: -138.069 where: short stacking energy: -48.946 Base-Backbone interact. energy: -0.562 local terms energy: -70.054102 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -163.428888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.428888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.803873 (E_RNA) where: Base-Base interactions energy: -114.878 where: short stacking energy: -50.620 Base-Backbone interact. energy: 0.041 local terms energy: -56.967423 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 8.375 (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: 84 Temperature: 0.900000 Total energy: -299.148310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.148310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.914062 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.197 local terms energy: -89.354611 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -285.203304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.203304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.444684 (E_RNA) where: Base-Base interactions energy: -197.386 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.263 local terms energy: -96.795314 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 9.241 (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: 7 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -257.743516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.743516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.561614 (E_RNA) where: Base-Base interactions energy: -180.415 where: short stacking energy: -70.860 Base-Backbone interact. energy: 0.078 local terms energy: -84.224787 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -270.218900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.529555 (E_RNA) where: Base-Base interactions energy: -188.806 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.762 local terms energy: -90.961173 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -265.927353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.927353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.255566 (E_RNA) where: Base-Base interactions energy: -193.395 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.216 local terms energy: -85.644238 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 13.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -210.490844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.490844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.891867 (E_RNA) where: Base-Base interactions energy: -128.204 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.546 local terms energy: -89.141813 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -206.142847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.142847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.359556 (E_RNA) where: Base-Base interactions energy: -132.623 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.590 local terms energy: -79.146041 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -176.123210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.123210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.532720 (E_RNA) where: Base-Base interactions energy: -118.846 where: short stacking energy: -52.389 Base-Backbone interact. energy: -0.375 local terms energy: -65.312027 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 8.410 (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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -301.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.537679 (E_RNA) where: Base-Base interactions energy: -225.771 where: short stacking energy: -80.642 Base-Backbone interact. energy: 1.860 local terms energy: -88.626586 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 11.451 (S_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: 0.964286 Total energy: -289.673737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.673737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.377918 (E_RNA) where: Base-Base interactions energy: -209.370 where: short stacking energy: -91.651 Base-Backbone interact. energy: -0.433 local terms energy: -88.575741 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -279.878047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.878047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.227475 (E_RNA) where: Base-Base interactions energy: -199.496 where: short stacking energy: -84.269 Base-Backbone interact. energy: -0.354 local terms energy: -89.377627 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 9.349 (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: 85 Temperature: 1.092857 Total energy: -256.499658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.499658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.813606 (E_RNA) where: Base-Base interactions energy: -183.800 where: short stacking energy: -71.358 Base-Backbone interact. energy: 1.383 local terms energy: -87.397339 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 13.314 (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: 3 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -266.415656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.415656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.684059 (E_RNA) where: Base-Base interactions energy: -186.860 where: short stacking energy: -62.853 Base-Backbone interact. energy: 0.611 local terms energy: -89.435033 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -178.185914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.185914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.429936 (E_RNA) where: Base-Base interactions energy: -119.838 where: short stacking energy: -40.711 Base-Backbone interact. energy: -0.018 local terms energy: -80.573914 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 22.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -198.904994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.904994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.065394 (E_RNA) where: Base-Base interactions energy: -133.928 where: short stacking energy: -62.210 Base-Backbone interact. energy: -0.424 local terms energy: -70.714189 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -173.682145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.682145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.263802 (E_RNA) where: Base-Base interactions energy: -114.968 where: short stacking energy: -49.230 Base-Backbone interact. energy: 0.813 local terms energy: -67.107935 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -297.885612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.739290 (E_RNA) where: Base-Base interactions energy: -218.971 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.628 local terms energy: -85.140392 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 6.854 (S_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: 86 Temperature: 0.964286 Total energy: -280.055254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.055254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.383386 (E_RNA) where: Base-Base interactions energy: -188.557 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.959 local terms energy: -100.867350 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 10.328 (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: 2 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -268.995959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.995959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.476206 (E_RNA) where: Base-Base interactions energy: -184.422 where: short stacking energy: -65.505 Base-Backbone interact. energy: -1.134 local terms energy: -91.919921 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 8.480 (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: 4 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -233.321199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.321199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.220776 (E_RNA) where: Base-Base interactions energy: -169.545 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.012 local terms energy: -78.663787 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 14.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -243.458501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.458501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.371231 (E_RNA) where: Base-Base interactions energy: -174.372 where: short stacking energy: -66.569 Base-Backbone interact. energy: -0.670 local terms energy: -75.329237 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -244.638478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.638478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.344997 (E_RNA) where: Base-Base interactions energy: -167.909 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.143 local terms energy: -89.292533 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -205.327143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.071213 (E_RNA) where: Base-Base interactions energy: -133.084 where: short stacking energy: -50.337 Base-Backbone interact. energy: -0.891 local terms energy: -83.096337 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 11.744 (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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -159.533198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.533198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.146793 (E_RNA) where: Base-Base interactions energy: -100.626 where: short stacking energy: -50.045 Base-Backbone interact. energy: 0.491 local terms energy: -70.011616 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 10.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -281.967163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.967163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.171181 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -75.641 Base-Backbone interact. energy: -0.425 local terms energy: -90.338556 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 8.204 (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: 1 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -296.666667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.666667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.486881 (E_RNA) where: Base-Base interactions energy: -205.496 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.415 local terms energy: -99.575296 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -275.246927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.082922 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.558 local terms energy: -90.210408 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -252.948688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.948688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.034165 (E_RNA) where: Base-Base interactions energy: -178.156 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.584 local terms energy: -83.293870 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -250.674380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.674380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.009699 (E_RNA) where: Base-Base interactions energy: -179.175 where: short stacking energy: -71.307 Base-Backbone interact. energy: 0.208 local terms energy: -82.042751 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -239.230093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.230093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.660454 (E_RNA) where: Base-Base interactions energy: -174.479 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.093 local terms energy: -76.088720 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -169.027741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.027741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.899871 (E_RNA) where: Base-Base interactions energy: -102.899 where: short stacking energy: -44.021 Base-Backbone interact. energy: -2.248 local terms energy: -69.752977 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -149.822658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.822658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.960515 (E_RNA) where: Base-Base interactions energy: -91.609 where: short stacking energy: -40.080 Base-Backbone interact. energy: 1.367 local terms energy: -68.718558 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 9.138 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -280.325580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.325580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.002505 (E_RNA) where: Base-Base interactions energy: -195.345 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.162 local terms energy: -96.495850 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 11.677 (S_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: 0.964286 Total energy: -277.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.240233 (E_RNA) where: Base-Base interactions energy: -202.686 where: short stacking energy: -84.534 Base-Backbone interact. energy: -0.384 local terms energy: -83.170114 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -261.540897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.540897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.361827 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -66.352 Base-Backbone interact. energy: -0.280 local terms energy: -87.954094 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 7.821 (S_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: 88 Temperature: 1.092857 Total energy: -267.753391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.753391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.408172 (E_RNA) where: Base-Base interactions energy: -184.234 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.840 local terms energy: -95.333325 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 12.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -237.789363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.789363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.092244 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.249 local terms energy: -83.655871 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 15.303 (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: 3 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -254.237034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.237034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.663476 (E_RNA) where: Base-Base interactions energy: -189.989 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.854 local terms energy: -75.820468 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 12.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -186.976354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.976354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.919958 (E_RNA) where: Base-Base interactions energy: -131.980 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.014 local terms energy: -72.925503 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 17.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -131.094345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.094345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.133486 (E_RNA) where: Base-Base interactions energy: -84.083 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.018 local terms energy: -63.032372 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 16.039 (S_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: -299.424069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.424069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.838833 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -83.788 Base-Backbone interact. energy: 0.224 local terms energy: -86.946536 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 10.415 (S_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: 89 Temperature: 0.964286 Total energy: -259.942569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.942569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.146775 (E_RNA) where: Base-Base interactions energy: -180.064 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.235 local terms energy: -86.847496 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 7.204 (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: 7 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -268.921970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.921970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804175 (E_RNA) where: Base-Base interactions energy: -179.124 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.242 local terms energy: -99.438001 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 9.882 (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: 4 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -272.105967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.105967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.406132 (E_RNA) where: Base-Base interactions energy: -187.940 where: short stacking energy: -84.139 Base-Backbone interact. energy: 0.485 local terms energy: -94.951742 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 10.300 (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: 6 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -241.271906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.271906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.053166 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -70.494 Base-Backbone interact. energy: 0.902 local terms energy: -75.393565 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 15.781 (S_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: 89 Temperature: 1.221429 Total energy: -194.744828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.744828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.680965 (E_RNA) where: Base-Base interactions energy: -130.811 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.696 local terms energy: -77.174274 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 13.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -240.309727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.309727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.544905 (E_RNA) where: Base-Base interactions energy: -170.102 where: short stacking energy: -68.277 Base-Backbone interact. energy: 0.294 local terms energy: -79.736419 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 9.235 (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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -111.600268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.600268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.958886 (E_RNA) where: Base-Base interactions energy: -75.444 where: short stacking energy: -19.157 Base-Backbone interact. energy: 0.997 local terms energy: -47.511257 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -306.300100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.300100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.807016 (E_RNA) where: Base-Base interactions energy: -228.008 where: short stacking energy: -83.428 Base-Backbone interact. energy: -0.205 local terms energy: -89.593576 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 11.507 (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: 2 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -274.031450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.031450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.743399 (E_RNA) where: Base-Base interactions energy: -191.482 where: short stacking energy: -77.154 Base-Backbone interact. energy: -1.072 local terms energy: -91.188786 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 9.712 (S_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: 90 Temperature: 1.028571 Total energy: -273.469237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.469237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.152354 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -82.267 Base-Backbone interact. energy: 0.522 local terms energy: -89.314863 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 13.683 (S_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: 90 Temperature: 1.092857 Total energy: -243.092759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.092759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.616262 (E_RNA) where: Base-Base interactions energy: -167.449 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.202 local terms energy: -80.964774 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -260.201471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.201471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.445538 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -69.251 Base-Backbone interact. energy: -0.824 local terms energy: -82.148588 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 13.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -197.038276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.038276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264268 (E_RNA) where: Base-Base interactions energy: -127.052 where: short stacking energy: -45.287 Base-Backbone interact. energy: -1.255 local terms energy: -74.957296 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 6.226 (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: 3 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -225.402919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.402919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.427340 (E_RNA) where: Base-Base interactions energy: -165.644 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.373 local terms energy: -69.410657 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -116.253871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.253871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.628210 (E_RNA) where: Base-Base interactions energy: -57.793 where: short stacking energy: -23.797 Base-Backbone interact. energy: -0.669 local terms energy: -66.165963 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -312.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.120418 (E_RNA) where: Base-Base interactions energy: -218.826 where: short stacking energy: -77.336 Base-Backbone interact. energy: 1.551 local terms energy: -106.845671 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 11.497 (S_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: 91 Temperature: 0.964286 Total energy: -284.514742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.838380 (E_RNA) where: Base-Base interactions energy: -204.512 where: short stacking energy: -79.753 Base-Backbone interact. energy: -0.767 local terms energy: -89.559725 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 10.324 (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: 2 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -262.482801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.482801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.131049 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -72.631 Base-Backbone interact. energy: -0.739 local terms energy: -89.466811 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 13.648 (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: 6 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -275.664882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.664882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.871570 (E_RNA) where: Base-Base interactions energy: -202.027 where: short stacking energy: -73.089 Base-Backbone interact. energy: -0.803 local terms energy: -84.041803 where: bonds (distance) C4'-P energy: -10.337 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 11.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -237.130021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.130021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.651428 (E_RNA) where: Base-Base interactions energy: -174.931 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.657 local terms energy: -69.063227 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 7.521 (S_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: 91 Temperature: 1.221429 Total energy: -225.828256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.828256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.437084 (E_RNA) where: Base-Base interactions energy: -157.465 where: short stacking energy: -54.838 Base-Backbone interact. energy: -1.333 local terms energy: -71.638862 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -180.552803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.552803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.676167 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.994 local terms energy: -63.402665 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 8.123 (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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -136.304118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.304118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.232914 (E_RNA) where: Base-Base interactions energy: -87.612 where: short stacking energy: -39.383 Base-Backbone interact. energy: -1.071 local terms energy: -57.549609 where: bonds (distance) C4'-P energy: -6.796 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -312.012925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.012925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.418165 (E_RNA) where: Base-Base interactions energy: -229.040 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.271 local terms energy: -94.106679 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 11.405 (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: 4 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -288.321873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.321873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.255524 (E_RNA) where: Base-Base interactions energy: -210.924 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.410 local terms energy: -86.921212 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 9.934 (S_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: 92 Temperature: 1.028571 Total energy: -251.937974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.937974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.610851 (E_RNA) where: Base-Base interactions energy: -184.367 where: short stacking energy: -67.944 Base-Backbone interact. energy: -0.123 local terms energy: -83.120761 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 15.673 (S_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: 92 Temperature: 1.092857 Total energy: -252.572161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.572161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.584688 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.120 local terms energy: -81.834700 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 9.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -243.627328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.627328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.826257 (E_RNA) where: Base-Base interactions energy: -174.212 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.687 local terms energy: -74.927296 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -228.147676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.147676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.886726 (E_RNA) where: Base-Base interactions energy: -159.498 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.426 local terms energy: -75.962349 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -174.159950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.159950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.684936 (E_RNA) where: Base-Base interactions energy: -119.329 where: short stacking energy: -43.042 Base-Backbone interact. energy: -0.777 local terms energy: -63.579599 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 9.525 (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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -129.703204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.703204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.131415 (E_RNA) where: Base-Base interactions energy: -98.068 where: short stacking energy: -40.906 Base-Backbone interact. energy: -0.475 local terms energy: -43.588052 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -2.672 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -302.018525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.018525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.383346 (E_RNA) where: Base-Base interactions energy: -224.715 where: short stacking energy: -82.311 Base-Backbone interact. energy: 0.668 local terms energy: -89.336890 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 11.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -263.899150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.899150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.770706 (E_RNA) where: Base-Base interactions energy: -179.733 where: short stacking energy: -81.242 Base-Backbone interact. energy: -0.243 local terms energy: -97.794685 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 13.872 (S_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: 93 Temperature: 1.028571 Total energy: -291.268864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.268864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.681392 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.520 local terms energy: -83.058807 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -263.418703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.418703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.344088 (E_RNA) where: Base-Base interactions energy: -191.924 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.474 local terms energy: -79.946067 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 8.925 (S_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: 1.157143 Total energy: -245.637327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.637327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.871567 (E_RNA) where: Base-Base interactions energy: -183.314 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.796 local terms energy: -71.761161 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -212.786513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.786513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.956562 (E_RNA) where: Base-Base interactions energy: -148.445 where: short stacking energy: -51.033 Base-Backbone interact. energy: 0.898 local terms energy: -71.409463 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 6.170 (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: 8 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -187.028031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.028031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.137516 (E_RNA) where: Base-Base interactions energy: -128.876 where: short stacking energy: -50.857 Base-Backbone interact. energy: -0.056 local terms energy: -66.206464 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -138.932901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.932901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.968109 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -29.681 Base-Backbone interact. energy: -1.766 local terms energy: -59.417353 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -302.865689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.865689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491899 (E_RNA) where: Base-Base interactions energy: -224.416 where: short stacking energy: -78.463 Base-Backbone interact. energy: 0.003 local terms energy: -90.078577 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -262.773636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.773636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.812279 (E_RNA) where: Base-Base interactions energy: -175.713 where: short stacking energy: -86.156 Base-Backbone interact. energy: 0.623 local terms energy: -100.721435 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 13.039 (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: 4 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -279.576980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.576980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.671485 (E_RNA) where: Base-Base interactions energy: -199.819 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.505 local terms energy: -88.347364 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -268.187336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.187336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.016322 (E_RNA) where: Base-Base interactions energy: -192.456 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.523 local terms energy: -83.037693 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 7.829 (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: 3 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -252.099952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.099952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.451413 (E_RNA) where: Base-Base interactions energy: -187.035 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.882 local terms energy: -72.533663 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -221.762272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.762272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.511286 (E_RNA) where: Base-Base interactions energy: -163.531 where: short stacking energy: -59.895 Base-Backbone interact. energy: -0.974 local terms energy: -67.006107 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 9.749 (S_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: 1.285714 Total energy: -181.792911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.792911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.404533 (E_RNA) where: Base-Base interactions energy: -120.562 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.375 local terms energy: -69.467460 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 8.612 (S_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: 94 Temperature: 1.350000 Total energy: -116.891923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.087758 (E_RNA) where: Base-Base interactions energy: -80.678 where: short stacking energy: -25.057 Base-Backbone interact. energy: -0.701 local terms energy: -45.708760 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: 6.056 Dist. restrs. and SS energy: 10.196 (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: 95 Temperature: 0.900000 Total energy: -306.477075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.477075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.932765 (E_RNA) where: Base-Base interactions energy: -224.378 where: short stacking energy: -84.089 Base-Backbone interact. energy: -0.123 local terms energy: -93.432394 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 11.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -285.056610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.056610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.190290 (E_RNA) where: Base-Base interactions energy: -206.911 where: short stacking energy: -78.092 Base-Backbone interact. energy: -1.558 local terms energy: -83.721142 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 7.134 (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: 95 Temperature: 1.028571 Total energy: -248.127237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.127237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.524291 (E_RNA) where: Base-Base interactions energy: -174.803 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.175 local terms energy: -84.546531 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 11.397 (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: 2 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -264.274491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.274491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.810338 (E_RNA) where: Base-Base interactions energy: -184.083 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.398 local terms energy: -88.329159 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -249.588456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.588456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432853 (E_RNA) where: Base-Base interactions energy: -177.415 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.547 local terms energy: -78.470421 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 6.844 (S_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: 95 Temperature: 1.221429 Total energy: -225.579024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.579024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.963163 (E_RNA) where: Base-Base interactions energy: -163.898 where: short stacking energy: -65.329 Base-Backbone interact. energy: 3.249 local terms energy: -72.314027 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -180.112554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.112554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.686706 (E_RNA) where: Base-Base interactions energy: -117.094 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.698 local terms energy: -67.894660 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -110.070735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.070735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.485369 (E_RNA) where: Base-Base interactions energy: -67.088 where: short stacking energy: -26.889 Base-Backbone interact. energy: -0.810 local terms energy: -48.587721 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -1.867 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 6.415 (S_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: 96 Temperature: 0.900000 Total energy: -315.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.168498 (E_RNA) where: Base-Base interactions energy: -226.957 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.303 local terms energy: -100.909271 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -287.164285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.164285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.260423 (E_RNA) where: Base-Base interactions energy: -201.733 where: short stacking energy: -70.228 Base-Backbone interact. energy: -2.775 local terms energy: -92.753010 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -260.889377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.889377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.721499 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -65.817 Base-Backbone interact. energy: -0.414 local terms energy: -93.268017 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 9.832 (S_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: 96 Temperature: 1.092857 Total energy: -246.530385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.226916 (E_RNA) where: Base-Base interactions energy: -170.290 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.523 local terms energy: -90.414549 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 14.697 (S_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: 96 Temperature: 1.157143 Total energy: -234.604426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.604426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.225969 (E_RNA) where: Base-Base interactions energy: -156.945 where: short stacking energy: -61.256 Base-Backbone interact. energy: -1.369 local terms energy: -81.911700 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 5.622 (S_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: 96 Temperature: 1.221429 Total energy: -254.734668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.734668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.576722 (E_RNA) where: Base-Base interactions energy: -186.028 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.981 local terms energy: -75.567055 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -154.674792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.674792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.580383 (E_RNA) where: Base-Base interactions energy: -95.717 where: short stacking energy: -46.003 Base-Backbone interact. energy: 0.623 local terms energy: -65.486271 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -123.043811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.043811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.327390 (E_RNA) where: Base-Base interactions energy: -77.663 where: short stacking energy: -32.895 Base-Backbone interact. energy: -0.989 local terms energy: -53.675678 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -311.911963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.911963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.345286 (E_RNA) where: Base-Base interactions energy: -224.736 where: short stacking energy: -85.999 Base-Backbone interact. energy: 2.168 local terms energy: -101.777207 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 12.433 (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: 4 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -296.416217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.416217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.384784 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -79.518 Base-Backbone interact. energy: 1.538 local terms energy: -100.948286 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -280.290308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.290308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.055464 (E_RNA) where: Base-Base interactions energy: -188.569 where: short stacking energy: -81.363 Base-Backbone interact. energy: -0.654 local terms energy: -98.833134 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -244.171904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.171904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.552864 (E_RNA) where: Base-Base interactions energy: -175.579 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.281 local terms energy: -83.693325 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 15.381 (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: 7 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -241.943477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.943477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.047211 (E_RNA) where: Base-Base interactions energy: -160.645 where: short stacking energy: -68.016 Base-Backbone interact. energy: -2.256 local terms energy: -86.145956 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 7.104 (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: 3 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -258.498376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.498376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.619147 (E_RNA) where: Base-Base interactions energy: -188.310 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.295 local terms energy: -80.014157 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -154.240206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.240206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.118176 (E_RNA) where: Base-Base interactions energy: -102.367 where: short stacking energy: -46.360 Base-Backbone interact. energy: 2.714 local terms energy: -62.465005 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 7.878 (S_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: 97 Temperature: 1.350000 Total energy: -135.650139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.650139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.036910 (E_RNA) where: Base-Base interactions energy: -86.612 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.200 local terms energy: -58.225043 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 9.387 (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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -310.522202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.522202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.314520 (E_RNA) where: Base-Base interactions energy: -220.661 where: short stacking energy: -87.513 Base-Backbone interact. energy: 0.063 local terms energy: -100.716786 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -297.475366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.475366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.296092 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.328 local terms energy: -91.947353 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 7.821 (S_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: 98 Temperature: 1.028571 Total energy: -266.956047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.270354 (E_RNA) where: Base-Base interactions energy: -184.645 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.089 local terms energy: -88.536317 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -224.270380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.836967 (E_RNA) where: Base-Base interactions energy: -166.045 where: short stacking energy: -66.309 Base-Backbone interact. energy: -0.416 local terms energy: -69.376364 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -268.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.634128 (E_RNA) where: Base-Base interactions energy: -189.317 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.321 local terms energy: -88.995677 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -241.980853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.980853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800488 (E_RNA) where: Base-Base interactions energy: -178.191 where: short stacking energy: -67.739 Base-Backbone interact. energy: -1.080 local terms energy: -71.529222 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -160.562029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.783735 (E_RNA) where: Base-Base interactions energy: -102.959 where: short stacking energy: -46.875 Base-Backbone interact. energy: -0.348 local terms energy: -62.476174 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -126.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.152140 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -34.783 Base-Backbone interact. energy: -1.081 local terms energy: -51.066371 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -301.297820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.297820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.645205 (E_RNA) where: Base-Base interactions energy: -210.802 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.181 local terms energy: -101.662023 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 11.347 (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: 4 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -307.445125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.445125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.483639 (E_RNA) where: Base-Base interactions energy: -213.178 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.292 local terms energy: -102.013422 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 8.039 (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: 2 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -264.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.687601 (E_RNA) where: Base-Base interactions energy: -190.741 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.409 local terms energy: -82.537516 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -276.534942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.534942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.337817 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.340 local terms energy: -89.583214 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -218.370184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.370184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.536805 (E_RNA) where: Base-Base interactions energy: -160.244 where: short stacking energy: -59.765 Base-Backbone interact. energy: -1.398 local terms energy: -75.894812 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 19.167 (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: 99 Temperature: 1.221429 Total energy: -249.571861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.571861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.288156 (E_RNA) where: Base-Base interactions energy: -173.100 where: short stacking energy: -72.125 Base-Backbone interact. energy: -0.172 local terms energy: -83.016778 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 6.716 (S_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: 99 Temperature: 1.285714 Total energy: -156.588990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.588990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.292165 (E_RNA) where: Base-Base interactions energy: -99.351 where: short stacking energy: -36.599 Base-Backbone interact. energy: -1.419 local terms energy: -60.521381 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 4.703 (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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -139.044912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.044912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.041991 (E_RNA) where: Base-Base interactions energy: -92.581 where: short stacking energy: -37.645 Base-Backbone interact. energy: -0.808 local terms energy: -55.652795 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -299.483571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.483571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.429820 (E_RNA) where: Base-Base interactions energy: -213.439 where: short stacking energy: -81.530 Base-Backbone interact. energy: -0.484 local terms energy: -94.506991 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -302.138748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.138748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.068094 (E_RNA) where: Base-Base interactions energy: -224.767 where: short stacking energy: -80.842 Base-Backbone interact. energy: 1.075 local terms energy: -90.375889 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 11.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -276.854973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.854973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.651982 (E_RNA) where: Base-Base interactions energy: -200.219 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.226 local terms energy: -85.207085 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -253.960190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.960190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.223570 (E_RNA) where: Base-Base interactions energy: -187.332 where: short stacking energy: -74.730 Base-Backbone interact. energy: 1.427 local terms energy: -76.317828 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -266.863443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.863443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.557214 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.594 local terms energy: -91.896341 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -206.883976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.883976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.704378 (E_RNA) where: Base-Base interactions energy: -144.753 where: short stacking energy: -53.390 Base-Backbone interact. energy: -0.266 local terms energy: -72.686147 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 10.820 (S_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: 100 Temperature: 1.285714 Total energy: -149.030013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.030013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.753532 (E_RNA) where: Base-Base interactions energy: -99.682 where: short stacking energy: -45.596 Base-Backbone interact. energy: 0.473 local terms energy: -57.544995 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 7.724 (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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -166.475980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.475980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.792057 (E_RNA) where: Base-Base interactions energy: -114.224 where: short stacking energy: -42.256 Base-Backbone interact. energy: 0.037 local terms energy: -61.605401 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -294.522104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.522104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.021211 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.650 local terms energy: -93.710919 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -286.675821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.675821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.015991 (E_RNA) where: Base-Base interactions energy: -210.824 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.216 local terms energy: -86.975942 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 11.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -265.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.386541 (E_RNA) where: Base-Base interactions energy: -193.141 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.326 local terms energy: -80.918991 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 8.944 (S_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: 1.092857 Total energy: -253.918308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.918308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.822830 (E_RNA) where: Base-Base interactions energy: -178.438 where: short stacking energy: -74.566 Base-Backbone interact. energy: 0.014 local terms energy: -81.399581 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -245.643845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.643845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.357253 (E_RNA) where: Base-Base interactions energy: -173.980 where: short stacking energy: -67.673 Base-Backbone interact. energy: 1.774 local terms energy: -81.150841 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -219.532286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.532286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.179177 (E_RNA) where: Base-Base interactions energy: -161.366 where: short stacking energy: -60.145 Base-Backbone interact. energy: -0.625 local terms energy: -67.188338 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -154.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.845652 (E_RNA) where: Base-Base interactions energy: -89.996 where: short stacking energy: -40.025 Base-Backbone interact. energy: -1.338 local terms energy: -71.511414 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 8.422 (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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -157.736487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.736487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.487338 (E_RNA) where: Base-Base interactions energy: -110.232 where: short stacking energy: -35.205 Base-Backbone interact. energy: -1.475 local terms energy: -54.780664 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -295.986255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.986255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.078597 (E_RNA) where: Base-Base interactions energy: -205.096 where: short stacking energy: -79.686 Base-Backbone interact. energy: -0.950 local terms energy: -99.032960 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 9.092 (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: 1 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -290.911670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.911670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.863946 (E_RNA) where: Base-Base interactions energy: -207.756 where: short stacking energy: -77.746 Base-Backbone interact. energy: 0.517 local terms energy: -94.625004 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 10.952 (S_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: 1.028571 Total energy: -275.289962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.289962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.414544 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.539 local terms energy: -87.588030 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 6.125 (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: 3 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -262.363732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.363732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.916677 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -74.471 Base-Backbone interact. energy: -0.899 local terms energy: -79.153895 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -245.164556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.164556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.872674 (E_RNA) where: Base-Base interactions energy: -176.944 where: short stacking energy: -78.737 Base-Backbone interact. energy: -0.870 local terms energy: -75.059310 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -229.313476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.313476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.023161 (E_RNA) where: Base-Base interactions energy: -153.320 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.227 local terms energy: -84.476277 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 8.710 (S_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: 1.285714 Total energy: -128.552356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.552356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.527565 (E_RNA) where: Base-Base interactions energy: -73.556 where: short stacking energy: -37.270 Base-Backbone interact. energy: -0.164 local terms energy: -63.807341 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 8.975 (S_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: 102 Temperature: 1.350000 Total energy: -136.384603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.384603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.340616 (E_RNA) where: Base-Base interactions energy: -88.234 where: short stacking energy: -26.569 Base-Backbone interact. energy: 0.007 local terms energy: -57.113582 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -299.259889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.259889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.980166 (E_RNA) where: Base-Base interactions energy: -207.853 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.435 local terms energy: -98.692106 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 7.720 (S_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: 103 Temperature: 0.964286 Total energy: -294.173837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.173837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.794167 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -83.368 Base-Backbone interact. energy: 0.456 local terms energy: -91.782999 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 9.620 (S_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: 1.028571 Total energy: -264.564923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.564923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.852141 (E_RNA) where: Base-Base interactions energy: -182.704 where: short stacking energy: -73.890 Base-Backbone interact. energy: -0.379 local terms energy: -89.769666 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 8.287 (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: 2 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -262.322342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.322342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.592446 (E_RNA) where: Base-Base interactions energy: -177.981 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.632 local terms energy: -92.979083 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 9.270 (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: 3 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -255.212178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.212178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.959121 (E_RNA) where: Base-Base interactions energy: -185.802 where: short stacking energy: -74.681 Base-Backbone interact. energy: -1.868 local terms energy: -79.288898 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 11.747 (S_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: 103 Temperature: 1.221429 Total energy: -217.954636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.954636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.274121 (E_RNA) where: Base-Base interactions energy: -150.749 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.351 local terms energy: -78.173646 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 11.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -128.636634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.636634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.809512 (E_RNA) where: Base-Base interactions energy: -76.038 where: short stacking energy: -23.263 Base-Backbone interact. energy: -0.833 local terms energy: -58.937874 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 7.173 (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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -126.513152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.513152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.975393 (E_RNA) where: Base-Base interactions energy: -71.888 where: short stacking energy: -33.271 Base-Backbone interact. energy: -1.349 local terms energy: -60.737677 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 3.825 Dist. restrs. and SS energy: 7.462 (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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -311.654140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.654140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.321219 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -81.944 Base-Backbone interact. energy: 2.103 local terms energy: -102.831015 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 12.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -281.049835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.049835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.131504 (E_RNA) where: Base-Base interactions energy: -195.900 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.268 local terms energy: -93.963050 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 9.082 (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: 7 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -274.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.152872 (E_RNA) where: Base-Base interactions energy: -191.483 where: short stacking energy: -77.128 Base-Backbone interact. energy: -1.089 local terms energy: -88.581078 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -270.110454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.110454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.657762 (E_RNA) where: Base-Base interactions energy: -192.295 where: short stacking energy: -78.081 Base-Backbone interact. energy: 0.887 local terms energy: -87.249307 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -223.908071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.908071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.163555 (E_RNA) where: Base-Base interactions energy: -164.639 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.999 local terms energy: -69.525289 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -5.930 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -228.920563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.920563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.295617 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.505 local terms energy: -75.039783 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 14.375 (S_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: 104 Temperature: 1.285714 Total energy: -133.085698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.085698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.958313 (E_RNA) where: Base-Base interactions energy: -73.798 where: short stacking energy: -24.351 Base-Backbone interact. energy: -0.621 local terms energy: -63.538478 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -138.876200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.876200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.021289 (E_RNA) where: Base-Base interactions energy: -86.092 where: short stacking energy: -30.534 Base-Backbone interact. energy: 0.129 local terms energy: -61.058015 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -313.098842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.098842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.317634 (E_RNA) where: Base-Base interactions energy: -226.957 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.118 local terms energy: -98.242354 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 12.219 (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: 4 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -292.087213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.087213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.159269 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.430 local terms energy: -84.018077 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 9.072 (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: 7 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -289.764019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.764019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.414848 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -85.870 Base-Backbone interact. energy: 0.203 local terms energy: -89.349802 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 7.651 (S_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: 105 Temperature: 1.092857 Total energy: -231.041872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.041872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.579803 (E_RNA) where: Base-Base interactions energy: -163.611 where: short stacking energy: -67.968 Base-Backbone interact. energy: -0.476 local terms energy: -78.493091 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -254.208922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.208922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.925476 (E_RNA) where: Base-Base interactions energy: -183.517 where: short stacking energy: -65.195 Base-Backbone interact. energy: 2.376 local terms energy: -81.784044 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -222.667061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.667061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.765574 (E_RNA) where: Base-Base interactions energy: -167.560 where: short stacking energy: -65.051 Base-Backbone interact. energy: 1.063 local terms energy: -66.268069 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -141.698959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.698959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.866021 (E_RNA) where: Base-Base interactions energy: -86.047 where: short stacking energy: -38.246 Base-Backbone interact. energy: -0.699 local terms energy: -58.119382 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -139.714153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.714153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.835456 (E_RNA) where: Base-Base interactions energy: -96.444 where: short stacking energy: -36.915 Base-Backbone interact. energy: 1.141 local terms energy: -53.532059 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -289.346934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.346934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.136557 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.167 local terms energy: -94.505966 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 9.790 (S_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: 0.964286 Total energy: -300.013703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.013703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.821149 (E_RNA) where: Base-Base interactions energy: -227.416 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.121 local terms energy: -86.284025 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 13.807 (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: 7 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -265.384784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.384784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.049772 (E_RNA) where: Base-Base interactions energy: -177.152 where: short stacking energy: -84.608 Base-Backbone interact. energy: -0.221 local terms energy: -93.676363 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 5.665 (S_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: 106 Temperature: 1.092857 Total energy: -238.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.349957 (E_RNA) where: Base-Base interactions energy: -163.351 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.242 local terms energy: -85.757000 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -247.294384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.294384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.929915 (E_RNA) where: Base-Base interactions energy: -177.846 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.557 local terms energy: -81.526629 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -227.961253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.961253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.272114 (E_RNA) where: Base-Base interactions energy: -160.849 where: short stacking energy: -71.717 Base-Backbone interact. energy: -0.883 local terms energy: -76.540290 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -171.610456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.610456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.126221 (E_RNA) where: Base-Base interactions energy: -109.243 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.957 local terms energy: -65.926099 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -143.430989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.430989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.680804 (E_RNA) where: Base-Base interactions energy: -96.188 where: short stacking energy: -35.844 Base-Backbone interact. energy: -0.542 local terms energy: -51.950631 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -305.564235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.564235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.304156 (E_RNA) where: Base-Base interactions energy: -217.534 where: short stacking energy: -85.430 Base-Backbone interact. energy: -0.312 local terms energy: -96.457719 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 8.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -303.689026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.689026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.284849 (E_RNA) where: Base-Base interactions energy: -216.448 where: short stacking energy: -85.340 Base-Backbone interact. energy: -0.286 local terms energy: -98.550451 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 11.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -276.037987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.037987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.586902 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.297 local terms energy: -89.628366 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -245.159246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.159246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.912153 (E_RNA) where: Base-Base interactions energy: -182.365 where: short stacking energy: -63.097 Base-Backbone interact. energy: 1.288 local terms energy: -76.834546 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 12.753 (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: 6 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -225.986723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.986723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.302240 (E_RNA) where: Base-Base interactions energy: -155.322 where: short stacking energy: -65.816 Base-Backbone interact. energy: -0.289 local terms energy: -80.690860 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -223.619189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.619189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.941381 (E_RNA) where: Base-Base interactions energy: -149.299 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.876 local terms energy: -81.767123 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -166.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.046415 (E_RNA) where: Base-Base interactions energy: -107.815 where: short stacking energy: -42.266 Base-Backbone interact. energy: -0.693 local terms energy: -65.539129 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 7.402 (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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -137.393908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.393908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.112324 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -22.139 Base-Backbone interact. energy: -0.120 local terms energy: -62.135624 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -299.048803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.048803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.642000 (E_RNA) where: Base-Base interactions energy: -211.994 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.864 local terms energy: -95.784975 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 9.593 (S_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: 108 Temperature: 0.964286 Total energy: -299.264385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.264385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.459905 (E_RNA) where: Base-Base interactions energy: -208.382 where: short stacking energy: -82.932 Base-Backbone interact. energy: -0.705 local terms energy: -98.372542 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 8.196 (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: 7 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -281.756819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.095038 (E_RNA) where: Base-Base interactions energy: -197.221 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.046 local terms energy: -91.827691 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -244.229157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.229157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.145268 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -68.627 Base-Backbone interact. energy: 0.970 local terms energy: -79.853291 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 7.916 (S_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: 108 Temperature: 1.157143 Total energy: -236.102957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.102957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.375037 (E_RNA) where: Base-Base interactions energy: -165.574 where: short stacking energy: -72.108 Base-Backbone interact. energy: -0.274 local terms energy: -82.527704 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -208.020352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.020352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.627800 (E_RNA) where: Base-Base interactions energy: -144.328 where: short stacking energy: -55.718 Base-Backbone interact. energy: 2.529 local terms energy: -75.829621 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 9.607 (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: 5 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -147.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.459157 (E_RNA) where: Base-Base interactions energy: -97.088 where: short stacking energy: -38.655 Base-Backbone interact. energy: -0.091 local terms energy: -53.280523 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 3.102 (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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -152.767791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.767791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.339437 (E_RNA) where: Base-Base interactions energy: -103.733 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.909 local terms energy: -56.697388 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -305.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.382766 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -77.916 Base-Backbone interact. energy: -0.139 local terms energy: -97.841418 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -285.564902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.564902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.451855 (E_RNA) where: Base-Base interactions energy: -200.264 where: short stacking energy: -73.754 Base-Backbone interact. energy: -0.493 local terms energy: -92.695239 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 7.887 (S_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: 109 Temperature: 1.028571 Total energy: -290.099303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.099303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.221763 (E_RNA) where: Base-Base interactions energy: -204.568 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.474 local terms energy: -94.179391 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -248.414939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.414939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.403899 (E_RNA) where: Base-Base interactions energy: -178.550 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.246 local terms energy: -78.608200 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 8.989 (S_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: 109 Temperature: 1.157143 Total energy: -231.371347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.371347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.737283 (E_RNA) where: Base-Base interactions energy: -161.231 where: short stacking energy: -67.256 Base-Backbone interact. energy: 2.322 local terms energy: -79.828007 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -212.560109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.560109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.217082 (E_RNA) where: Base-Base interactions energy: -147.774 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.769 local terms energy: -75.674246 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -155.572668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.572668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.844175 (E_RNA) where: Base-Base interactions energy: -98.897 where: short stacking energy: -46.690 Base-Backbone interact. energy: 0.626 local terms energy: -63.573334 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 6.272 (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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -171.252189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.252189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208106 (E_RNA) where: Base-Base interactions energy: -111.078 where: short stacking energy: -45.478 Base-Backbone interact. energy: -1.287 local terms energy: -64.843804 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -305.448866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.448866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.366840 (E_RNA) where: Base-Base interactions energy: -229.373 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.532 local terms energy: -86.461286 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 10.918 (S_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: 0.964286 Total energy: -309.416639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.416639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.737217 (E_RNA) where: Base-Base interactions energy: -215.701 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.789 local terms energy: -100.246982 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -264.917393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.917393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.987826 (E_RNA) where: Base-Base interactions energy: -180.632 where: short stacking energy: -76.308 Base-Backbone interact. energy: -0.172 local terms energy: -92.183646 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 8.070 (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: 4 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -268.905819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.905819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.719326 (E_RNA) where: Base-Base interactions energy: -190.672 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.239 local terms energy: -86.808535 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -234.049374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.049374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.656135 (E_RNA) where: Base-Base interactions energy: -157.542 where: short stacking energy: -65.293 Base-Backbone interact. energy: 1.915 local terms energy: -87.029189 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 8.607 (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: 6 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -222.981388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.981388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.472855 (E_RNA) where: Base-Base interactions energy: -152.652 where: short stacking energy: -56.334 Base-Backbone interact. energy: 0.388 local terms energy: -82.208626 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 11.491 (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: 110 Temperature: 1.285714 Total energy: -170.893631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.893631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.448471 (E_RNA) where: Base-Base interactions energy: -114.413 where: short stacking energy: -47.129 Base-Backbone interact. energy: 0.370 local terms energy: -67.405283 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 10.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -149.111180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.111180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.806889 (E_RNA) where: Base-Base interactions energy: -99.662 where: short stacking energy: -35.287 Base-Backbone interact. energy: -0.358 local terms energy: -55.787816 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 6.696 (S_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: -296.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.681082 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -74.446 Base-Backbone interact. energy: -0.276 local terms energy: -94.275999 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 11.663 (S_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: 111 Temperature: 0.964286 Total energy: -298.105773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.105773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.164115 (E_RNA) where: Base-Base interactions energy: -212.602 where: short stacking energy: -87.452 Base-Backbone interact. energy: -0.609 local terms energy: -92.953140 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -274.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.388234 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -81.537 Base-Backbone interact. energy: 3.727 local terms energy: -91.211405 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 9.017 (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: 4 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -263.026396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.026396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.625115 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -76.236 Base-Backbone interact. energy: -0.267 local terms energy: -90.979417 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 6.599 (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: 3 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -231.656094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.656094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.488678 (E_RNA) where: Base-Base interactions energy: -156.332 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.950 local terms energy: -81.206586 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -232.491322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.491322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.667367 (E_RNA) where: Base-Base interactions energy: -165.709 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.391 local terms energy: -77.566909 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 11.176 (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: 8 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -157.719673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.719673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.960522 (E_RNA) where: Base-Base interactions energy: -91.975 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.336 local terms energy: -71.649621 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -160.662150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.662150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.000419 (E_RNA) where: Base-Base interactions energy: -102.853 where: short stacking energy: -44.180 Base-Backbone interact. energy: -0.331 local terms energy: -64.816153 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 7.338 (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: 112 Temperature: 0.900000 Total energy: -302.181620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.181620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683194 (E_RNA) where: Base-Base interactions energy: -205.163 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.357 local terms energy: -103.163318 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 6.502 (S_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: 0.964286 Total energy: -285.230182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.269625 (E_RNA) where: Base-Base interactions energy: -204.215 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.158 local terms energy: -93.897452 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 13.039 (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: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -285.389803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.389803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.518834 (E_RNA) where: Base-Base interactions energy: -204.786 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.515 local terms energy: -89.218181 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 9.129 (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: 4 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -278.637657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.637657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.617270 (E_RNA) where: Base-Base interactions energy: -189.554 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.162 local terms energy: -96.900996 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 7.980 (S_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: 112 Temperature: 1.157143 Total energy: -228.503579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.178402 (E_RNA) where: Base-Base interactions energy: -164.392 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.275 local terms energy: -78.511337 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 14.675 (S_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: 112 Temperature: 1.221429 Total energy: -234.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.055022 (E_RNA) where: Base-Base interactions energy: -165.776 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.072 local terms energy: -77.207338 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 8.405 (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: 8 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -152.310420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.310420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.520432 (E_RNA) where: Base-Base interactions energy: -86.929 where: short stacking energy: -30.275 Base-Backbone interact. energy: -0.467 local terms energy: -71.124370 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -151.417452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.417452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.092878 (E_RNA) where: Base-Base interactions energy: -95.065 where: short stacking energy: -40.161 Base-Backbone interact. energy: -0.251 local terms energy: -60.777077 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -296.622825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.622825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.863063 (E_RNA) where: Base-Base interactions energy: -215.380 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.587 local terms energy: -87.896428 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 7.240 (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: 1 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -289.941890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.941890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.255215 (E_RNA) where: Base-Base interactions energy: -216.582 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.111 local terms energy: -82.562248 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -279.485962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.485962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.247151 (E_RNA) where: Base-Base interactions energy: -198.107 where: short stacking energy: -80.022 Base-Backbone interact. energy: 0.244 local terms energy: -89.384771 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -255.060276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.060276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.723744 (E_RNA) where: Base-Base interactions energy: -173.960 where: short stacking energy: -80.094 Base-Backbone interact. energy: 1.651 local terms energy: -91.414325 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 8.663 (S_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: 113 Temperature: 1.157143 Total energy: -227.792664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.792664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.741583 (E_RNA) where: Base-Base interactions energy: -152.356 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.374 local terms energy: -87.011692 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 11.949 (S_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: 1.221429 Total energy: -239.958008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.958008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.223905 (E_RNA) where: Base-Base interactions energy: -156.057 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.332 local terms energy: -90.835651 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 7.266 (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: 8 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -175.076645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.076645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.148937 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.304 local terms energy: -75.574966 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 6.072 (S_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: 113 Temperature: 1.350000 Total energy: -142.319839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.319839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.920341 (E_RNA) where: Base-Base interactions energy: -78.480 where: short stacking energy: -33.494 Base-Backbone interact. energy: -0.458 local terms energy: -72.982258 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 9.601 (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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -310.026175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.026175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.863203 (E_RNA) where: Base-Base interactions energy: -227.243 where: short stacking energy: -78.565 Base-Backbone interact. energy: -0.278 local terms energy: -92.342309 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 9.837 (S_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: 114 Temperature: 0.964286 Total energy: -293.706022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.706022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.962247 (E_RNA) where: Base-Base interactions energy: -203.893 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.120 local terms energy: -96.948372 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -263.977058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.977058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072158 (E_RNA) where: Base-Base interactions energy: -192.649 where: short stacking energy: -66.890 Base-Backbone interact. energy: 5.464 local terms energy: -85.887106 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 9.095 (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: 114 Temperature: 1.092857 Total energy: -259.222557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.222557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.675601 (E_RNA) where: Base-Base interactions energy: -183.082 where: short stacking energy: -72.833 Base-Backbone interact. energy: -0.381 local terms energy: -84.212724 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 8.453 (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: 114 Temperature: 1.157143 Total energy: -239.087720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.486389 (E_RNA) where: Base-Base interactions energy: -165.629 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.156 local terms energy: -84.701957 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 11.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -215.907751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.907751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.669013 (E_RNA) where: Base-Base interactions energy: -154.780 where: short stacking energy: -54.836 Base-Backbone interact. energy: -0.207 local terms energy: -71.681448 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -166.083925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.083925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.477223 (E_RNA) where: Base-Base interactions energy: -107.641 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.745 local terms energy: -62.091230 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -158.438873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.438873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.850854 (E_RNA) where: Base-Base interactions energy: -113.151 where: short stacking energy: -43.523 Base-Backbone interact. energy: -0.357 local terms energy: -53.343267 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 8.412 (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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -305.848913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.848913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.437995 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -77.584 Base-Backbone interact. energy: -0.106 local terms energy: -91.407675 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 9.589 (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: 2 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -268.474941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.474941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.329842 (E_RNA) where: Base-Base interactions energy: -190.467 where: short stacking energy: -71.318 Base-Backbone interact. energy: 0.104 local terms energy: -85.967443 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 7.855 (S_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: 1.028571 Total energy: -283.104865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.104865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.438251 (E_RNA) where: Base-Base interactions energy: -203.248 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.181 local terms energy: -86.009428 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -256.763412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.763412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.011019 (E_RNA) where: Base-Base interactions energy: -186.482 where: short stacking energy: -76.304 Base-Backbone interact. energy: 0.096 local terms energy: -80.625419 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 10.248 (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: 115 Temperature: 1.157143 Total energy: -264.096455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.096455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.944397 (E_RNA) where: Base-Base interactions energy: -183.486 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.357 local terms energy: -92.101441 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -229.153089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050872 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -62.491 Base-Backbone interact. energy: -0.407 local terms energy: -64.243743 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -2.242 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 8.898 (S_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: 115 Temperature: 1.285714 Total energy: -147.064104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.064104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.697796 (E_RNA) where: Base-Base interactions energy: -83.544 where: short stacking energy: -37.076 Base-Backbone interact. energy: -0.652 local terms energy: -71.502767 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -169.605214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.605214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.524017 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -40.453 Base-Backbone interact. energy: 4.612 local terms energy: -62.219664 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -1.312 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -304.972865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.972865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.490919 (E_RNA) where: Base-Base interactions energy: -223.042 where: short stacking energy: -81.549 Base-Backbone interact. energy: -0.282 local terms energy: -92.167355 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -259.296723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.296723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.298255 (E_RNA) where: Base-Base interactions energy: -179.460 where: short stacking energy: -66.372 Base-Backbone interact. energy: -1.970 local terms energy: -86.868791 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -294.704765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.704765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.282451 (E_RNA) where: Base-Base interactions energy: -211.580 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.182 local terms energy: -88.520064 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -277.224698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.224698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.209024 (E_RNA) where: Base-Base interactions energy: -193.370 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.276 local terms energy: -92.562803 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -252.080345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.080345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.384704 (E_RNA) where: Base-Base interactions energy: -177.130 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.220 local terms energy: -86.034851 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -239.366404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.366404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.688920 (E_RNA) where: Base-Base interactions energy: -160.081 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.313 local terms energy: -86.294854 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 7.323 (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: 8 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -168.959946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.959946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.199950 (E_RNA) where: Base-Base interactions energy: -108.859 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.298 local terms energy: -68.043346 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -136.971798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.971798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.247914 (E_RNA) where: Base-Base interactions energy: -84.679 where: short stacking energy: -38.204 Base-Backbone interact. energy: -0.374 local terms energy: -62.194207 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 10.276 (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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -309.025355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.025355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.135824 (E_RNA) where: Base-Base interactions energy: -225.837 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.287 local terms energy: -96.012172 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 13.110 (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: 117 Temperature: 0.964286 Total energy: -303.878010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.878010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.273294 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.881 local terms energy: -96.872668 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 6.395 (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: 2 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -267.946501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.946501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.031529 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -64.616 Base-Backbone interact. energy: 1.194 local terms energy: -87.261837 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -262.896585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.896585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.631187 (E_RNA) where: Base-Base interactions energy: -193.144 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.988 local terms energy: -81.499319 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 12.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -258.433845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.433845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.344955 (E_RNA) where: Base-Base interactions energy: -188.364 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.648 local terms energy: -80.333776 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -224.447519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.447519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527259 (E_RNA) where: Base-Base interactions energy: -159.640 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.098 local terms energy: -75.789142 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 11.080 (S_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: 1.285714 Total energy: -162.195908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.195908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.706622 (E_RNA) where: Base-Base interactions energy: -106.232 where: short stacking energy: -35.471 Base-Backbone interact. energy: -1.724 local terms energy: -60.750550 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 6.511 (S_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: 117 Temperature: 1.350000 Total energy: -136.387281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.387281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.496179 (E_RNA) where: Base-Base interactions energy: -87.788 where: short stacking energy: -41.888 Base-Backbone interact. energy: 0.881 local terms energy: -58.589253 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -304.767289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.767289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.912651 (E_RNA) where: Base-Base interactions energy: -223.843 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.142 local terms energy: -90.927968 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -299.011582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.011582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.734241 (E_RNA) where: Base-Base interactions energy: -203.182 where: short stacking energy: -92.462 Base-Backbone interact. energy: -1.498 local terms energy: -104.053903 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 9.723 (S_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: 1.028571 Total energy: -265.936060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.936060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.703407 (E_RNA) where: Base-Base interactions energy: -188.250 where: short stacking energy: -75.084 Base-Backbone interact. energy: -0.547 local terms energy: -84.906358 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 7.767 (S_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: 1.092857 Total energy: -266.216273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.500078 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.790 local terms energy: -92.646249 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 8.284 (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: 6 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -191.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.225176 (E_RNA) where: Base-Base interactions energy: -133.366 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.497 local terms energy: -71.362531 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -253.456903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.456903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.385204 (E_RNA) where: Base-Base interactions energy: -187.184 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.263 local terms energy: -74.938730 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 8.928 (S_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: 118 Temperature: 1.285714 Total energy: -170.063169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.063169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.656832 (E_RNA) where: Base-Base interactions energy: -120.379 where: short stacking energy: -62.447 Base-Backbone interact. energy: 0.552 local terms energy: -57.830625 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: 3.478 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -148.832201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.832201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.767895 (E_RNA) where: Base-Base interactions energy: -98.566 where: short stacking energy: -41.955 Base-Backbone interact. energy: -0.113 local terms energy: -57.089346 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 6.936 (S_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: 119 Temperature: 0.900000 Total energy: -301.258362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.258362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.032178 (E_RNA) where: Base-Base interactions energy: -216.738 where: short stacking energy: -87.873 Base-Backbone interact. energy: 0.579 local terms energy: -97.873612 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 12.774 (S_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: 119 Temperature: 0.964286 Total energy: -279.244825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.244825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.218392 (E_RNA) where: Base-Base interactions energy: -199.459 where: short stacking energy: -84.048 Base-Backbone interact. energy: -0.701 local terms energy: -86.058870 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 6.974 (S_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: 119 Temperature: 1.028571 Total energy: -300.911623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.911623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.344261 (E_RNA) where: Base-Base interactions energy: -215.139 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.615 local terms energy: -95.589790 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 10.433 (S_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: 119 Temperature: 1.092857 Total energy: -256.728699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.728699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.353034 (E_RNA) where: Base-Base interactions energy: -182.641 where: short stacking energy: -70.999 Base-Backbone interact. energy: -0.646 local terms energy: -81.066700 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -209.682721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.682721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.994312 (E_RNA) where: Base-Base interactions energy: -149.218 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.453 local terms energy: -77.324171 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 17.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -252.723851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.723851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.981783 (E_RNA) where: Base-Base interactions energy: -183.354 where: short stacking energy: -67.250 Base-Backbone interact. energy: -1.167 local terms energy: -76.460727 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 8.258 (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: 8 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -171.719911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.719911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.002253 (E_RNA) where: Base-Base interactions energy: -106.343 where: short stacking energy: -55.213 Base-Backbone interact. energy: 0.037 local terms energy: -76.696765 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 11.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -142.115591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.115591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.901703 (E_RNA) where: Base-Base interactions energy: -86.675 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.190 local terms energy: -62.036464 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -287.424613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.713373 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.516 local terms energy: -94.332638 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 8.289 (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: 120 Temperature: 0.964286 Total energy: -287.889636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.889636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.352640 (E_RNA) where: Base-Base interactions energy: -211.681 where: short stacking energy: -80.285 Base-Backbone interact. energy: 0.839 local terms energy: -89.510807 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 12.463 (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: 7 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -292.239301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.239301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.388465 (E_RNA) where: Base-Base interactions energy: -216.898 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.621 local terms energy: -81.869322 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 7.149 (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: 2 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -256.436307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.436307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.762138 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -73.883 Base-Backbone interact. energy: 1.096 local terms energy: -83.393437 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -263.173200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.173200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.196906 (E_RNA) where: Base-Base interactions energy: -188.374 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.214 local terms energy: -86.608341 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -208.466367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.466367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.155433 (E_RNA) where: Base-Base interactions energy: -152.094 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.111 local terms energy: -71.950642 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 15.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -168.601991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.601991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.912017 (E_RNA) where: Base-Base interactions energy: -105.530 where: short stacking energy: -33.999 Base-Backbone interact. energy: -0.427 local terms energy: -66.954702 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -142.775541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.775541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.133702 (E_RNA) where: Base-Base interactions energy: -75.105 where: short stacking energy: -38.638 Base-Backbone interact. energy: 0.951 local terms energy: -74.979938 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -289.559368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.559368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.990979 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -83.283 Base-Backbone interact. energy: -0.387 local terms energy: -96.090311 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 7.432 (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: 7 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -318.261308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.261308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.222174 (E_RNA) where: Base-Base interactions energy: -222.808 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.303 local terms energy: -103.111621 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 7.961 (S_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: 1.028571 Total energy: -284.947768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.062508 (E_RNA) where: Base-Base interactions energy: -206.004 where: short stacking energy: -86.453 Base-Backbone interact. energy: -0.196 local terms energy: -89.862577 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -277.326114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.326114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.429512 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -79.725 Base-Backbone interact. energy: -0.407 local terms energy: -84.474820 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 9.103 (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: 2 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -256.715050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.715050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190555 (E_RNA) where: Base-Base interactions energy: -174.636 where: short stacking energy: -70.273 Base-Backbone interact. energy: 0.621 local terms energy: -90.174756 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 7.476 (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: 8 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -174.426936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.426936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.008943 (E_RNA) where: Base-Base interactions energy: -99.989 where: short stacking energy: -36.175 Base-Backbone interact. energy: -0.031 local terms energy: -78.988747 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -211.295284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.295284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.682229 (E_RNA) where: Base-Base interactions energy: -141.271 where: short stacking energy: -67.153 Base-Backbone interact. energy: -0.302 local terms energy: -83.108964 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 13.387 (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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -137.931678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.791625 (E_RNA) where: Base-Base interactions energy: -71.243 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.524 local terms energy: -72.024859 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -322.259567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.259567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.965405 (E_RNA) where: Base-Base interactions energy: -225.530 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.900 local terms energy: -102.535347 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 6.706 (S_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: 122 Temperature: 0.964286 Total energy: -278.301344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.301344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.921160 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -74.732 Base-Backbone interact. energy: -1.531 local terms energy: -95.033941 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -277.283017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.283017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.630626 (E_RNA) where: Base-Base interactions energy: -192.249 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.492 local terms energy: -95.889455 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -281.565177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.565177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.267054 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.131 local terms energy: -86.991823 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 10.702 (S_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: 122 Temperature: 1.157143 Total energy: -192.394699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.394699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.086902 (E_RNA) where: Base-Base interactions energy: -119.350 where: short stacking energy: -41.331 Base-Backbone interact. energy: -0.368 local terms energy: -77.368918 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -247.820613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.820613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.113797 (E_RNA) where: Base-Base interactions energy: -178.293 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.756 local terms energy: -80.064839 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 11.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -214.463403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.463403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.854534 (E_RNA) where: Base-Base interactions energy: -157.332 where: short stacking energy: -50.037 Base-Backbone interact. energy: -1.600 local terms energy: -64.922474 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -118.261788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.261788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.180037 (E_RNA) where: Base-Base interactions energy: -64.708 where: short stacking energy: -20.016 Base-Backbone interact. energy: -0.204 local terms energy: -60.267656 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: 4.134 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -318.008856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.008856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.216522 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -98.410 Base-Backbone interact. energy: 0.804 local terms energy: -93.505915 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 7.208 (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: 3 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -291.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.282584 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -78.863 Base-Backbone interact. energy: -0.342 local terms energy: -98.488221 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 7.635 (S_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: 123 Temperature: 1.028571 Total energy: -282.558600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.558600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.232485 (E_RNA) where: Base-Base interactions energy: -205.078 where: short stacking energy: -90.596 Base-Backbone interact. energy: 0.016 local terms energy: -85.170577 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 7.674 (S_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: 123 Temperature: 1.092857 Total energy: -272.611691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.611691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.125219 (E_RNA) where: Base-Base interactions energy: -194.965 where: short stacking energy: -63.387 Base-Backbone interact. energy: 2.583 local terms energy: -91.743679 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 11.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -174.416628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.416628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.408755 (E_RNA) where: Base-Base interactions energy: -112.444 where: short stacking energy: -31.159 Base-Backbone interact. energy: -1.709 local terms energy: -64.256173 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 3.992 (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: 123 Temperature: 1.221429 Total energy: -215.871155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.871155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.908428 (E_RNA) where: Base-Base interactions energy: -158.184 where: short stacking energy: -59.764 Base-Backbone interact. energy: 4.265 local terms energy: -69.989909 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 8.037 (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: 2 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -236.920544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.920544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.744003 (E_RNA) where: Base-Base interactions energy: -171.365 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.273 local terms energy: -74.106389 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 8.823 (S_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: 123 Temperature: 1.350000 Total energy: -124.909171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.909171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.976060 (E_RNA) where: Base-Base interactions energy: -80.595 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.378 local terms energy: -52.002450 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 8.067 (S_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: -319.950862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.950862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.767340 (E_RNA) where: Base-Base interactions energy: -224.355 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.262 local terms energy: -104.151129 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 8.816 (S_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: 124 Temperature: 0.964286 Total energy: -273.296979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.296979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.471775 (E_RNA) where: Base-Base interactions energy: -199.567 where: short stacking energy: -70.341 Base-Backbone interact. energy: 0.139 local terms energy: -84.044279 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -283.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.327172 (E_RNA) where: Base-Base interactions energy: -203.901 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.431 local terms energy: -91.995283 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 13.065 (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: 1 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -284.085016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.085016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.568220 (E_RNA) where: Base-Base interactions energy: -211.596 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.260 local terms energy: -86.712182 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 14.483 (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: 6 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -215.896956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.896956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.145826 (E_RNA) where: Base-Base interactions energy: -146.035 where: short stacking energy: -55.300 Base-Backbone interact. energy: -0.652 local terms energy: -76.459546 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 7.249 (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: 8 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -186.187346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.187346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.637958 (E_RNA) where: Base-Base interactions energy: -117.616 where: short stacking energy: -38.892 Base-Backbone interact. energy: 0.009 local terms energy: -74.030666 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -226.055683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.055683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.871029 (E_RNA) where: Base-Base interactions energy: -174.788 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.090 local terms energy: -66.992802 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 15.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -121.254027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.254027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.961915 (E_RNA) where: Base-Base interactions energy: -73.858 where: short stacking energy: -28.038 Base-Backbone interact. energy: -1.267 local terms energy: -62.836301 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 16.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -319.511047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.511047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.079422 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -84.970 Base-Backbone interact. energy: -0.243 local terms energy: -99.314716 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -284.518974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.518974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.972630 (E_RNA) where: Base-Base interactions energy: -193.047 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.715 local terms energy: -98.210671 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -275.362786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.362786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.369109 (E_RNA) where: Base-Base interactions energy: -195.395 where: short stacking energy: -78.473 Base-Backbone interact. energy: -0.513 local terms energy: -87.461002 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 8.006 (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: 1 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -270.969742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.969742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971478 (E_RNA) where: Base-Base interactions energy: -204.317 where: short stacking energy: -78.598 Base-Backbone interact. energy: 2.489 local terms energy: -84.143394 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 15.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -208.195019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.195019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.370864 (E_RNA) where: Base-Base interactions energy: -126.957 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.333 local terms energy: -91.080582 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 10.176 (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: 125 Temperature: 1.221429 Total energy: -243.263593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.263593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.544822 (E_RNA) where: Base-Base interactions energy: -180.377 where: short stacking energy: -71.015 Base-Backbone interact. energy: -0.180 local terms energy: -78.987704 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 16.281 (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: 8 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -163.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.664812 (E_RNA) where: Base-Base interactions energy: -110.208 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.335 local terms energy: -57.121819 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -13.315 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -134.221748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.221748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.435247 (E_RNA) where: Base-Base interactions energy: -79.795 where: short stacking energy: -31.588 Base-Backbone interact. energy: -1.277 local terms energy: -60.363370 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 7.213 (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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -325.186773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.186773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.871187 (E_RNA) where: Base-Base interactions energy: -229.060 where: short stacking energy: -87.409 Base-Backbone interact. energy: 0.307 local terms energy: -103.118277 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -268.382577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.382577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.917627 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -64.934 Base-Backbone interact. energy: -0.410 local terms energy: -92.882344 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -272.823304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.823304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.079514 (E_RNA) where: Base-Base interactions energy: -191.857 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.675 local terms energy: -89.547578 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 9.256 (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: 1 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -269.911919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.911919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.857367 (E_RNA) where: Base-Base interactions energy: -197.450 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.156 local terms energy: -87.251656 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 14.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -239.506614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.506614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.690187 (E_RNA) where: Base-Base interactions energy: -175.469 where: short stacking energy: -69.139 Base-Backbone interact. energy: 0.096 local terms energy: -76.316838 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 12.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -221.161939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.161939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.487646 (E_RNA) where: Base-Base interactions energy: -150.735 where: short stacking energy: -61.357 Base-Backbone interact. energy: -0.217 local terms energy: -81.535496 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -154.025430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.025430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.361495 (E_RNA) where: Base-Base interactions energy: -86.256 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.540 local terms energy: -73.565628 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -150.356273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.356273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.390708 (E_RNA) where: Base-Base interactions energy: -95.134 where: short stacking energy: -40.964 Base-Backbone interact. energy: -0.353 local terms energy: -61.903745 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -312.133735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.133735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.355645 (E_RNA) where: Base-Base interactions energy: -220.896 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.620 local terms energy: -97.839427 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -280.675125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.675125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.396125 (E_RNA) where: Base-Base interactions energy: -202.152 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.559 local terms energy: -87.685310 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 9.721 (S_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: 127 Temperature: 1.028571 Total energy: -261.317131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.317131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.353006 (E_RNA) where: Base-Base interactions energy: -177.650 where: short stacking energy: -66.893 Base-Backbone interact. energy: -1.294 local terms energy: -92.409654 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 10.036 (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: 1 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -271.283689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.283689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.738540 (E_RNA) where: Base-Base interactions energy: -207.123 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.071 local terms energy: -76.545053 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -252.939919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.939919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.128126 (E_RNA) where: Base-Base interactions energy: -189.875 where: short stacking energy: -66.081 Base-Backbone interact. energy: -1.455 local terms energy: -69.798120 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 8.188 (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: 6 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -251.404598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.404598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.980015 (E_RNA) where: Base-Base interactions energy: -174.932 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.395 local terms energy: -87.653129 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -164.389646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.389646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.454875 (E_RNA) where: Base-Base interactions energy: -114.011 where: short stacking energy: -42.482 Base-Backbone interact. energy: -1.291 local terms energy: -56.152449 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -151.449368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.449368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.406375 (E_RNA) where: Base-Base interactions energy: -98.103 where: short stacking energy: -39.346 Base-Backbone interact. energy: -0.475 local terms energy: -56.829135 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 3.957 (S_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: -315.468018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.468018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.167747 (E_RNA) where: Base-Base interactions energy: -218.567 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.511 local terms energy: -103.089310 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 6.700 (S_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: 128 Temperature: 0.964286 Total energy: -282.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.225812 (E_RNA) where: Base-Base interactions energy: -204.869 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.430 local terms energy: -87.927427 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 10.772 (S_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: 1.028571 Total energy: -292.498588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.905396 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -74.419 Base-Backbone interact. energy: 0.377 local terms energy: -96.434290 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 12.407 (S_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: 128 Temperature: 1.092857 Total energy: -258.973031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.973031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.096206 (E_RNA) where: Base-Base interactions energy: -174.287 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.587 local terms energy: -92.222204 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 8.123 (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: 2 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -271.944375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.944375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.071911 (E_RNA) where: Base-Base interactions energy: -196.995 where: short stacking energy: -75.826 Base-Backbone interact. energy: 1.639 local terms energy: -86.716000 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -243.691106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.977935 (E_RNA) where: Base-Base interactions energy: -166.785 where: short stacking energy: -62.853 Base-Backbone interact. energy: 0.193 local terms energy: -87.386246 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -148.516813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.516813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.374445 (E_RNA) where: Base-Base interactions energy: -96.558 where: short stacking energy: -29.976 Base-Backbone interact. energy: -0.167 local terms energy: -56.649256 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -168.215446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.360993 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -38.142 Base-Backbone interact. energy: -0.076 local terms energy: -71.054121 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 7.146 (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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -323.443927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.443927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380131 (E_RNA) where: Base-Base interactions energy: -220.504 where: short stacking energy: -88.800 Base-Backbone interact. energy: -0.500 local terms energy: -107.375369 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 4.936 (S_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: 129 Temperature: 0.964286 Total energy: -285.987998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.987998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.890188 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.285 local terms energy: -95.019477 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 12.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -282.037769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.037769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.609600 (E_RNA) where: Base-Base interactions energy: -203.664 where: short stacking energy: -77.902 Base-Backbone interact. energy: 0.581 local terms energy: -89.526842 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 10.572 (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: 2 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -283.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.593506 (E_RNA) where: Base-Base interactions energy: -213.481 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.633 local terms energy: -83.479637 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 13.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -266.382691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.382691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.988471 (E_RNA) where: Base-Base interactions energy: -188.900 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.188 local terms energy: -86.899788 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -235.599457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.599457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.024618 (E_RNA) where: Base-Base interactions energy: -167.336 where: short stacking energy: -69.784 Base-Backbone interact. energy: 1.640 local terms energy: -79.327730 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -148.098193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.098193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.104083 (E_RNA) where: Base-Base interactions energy: -86.434 where: short stacking energy: -39.442 Base-Backbone interact. energy: 0.149 local terms energy: -66.819243 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -146.180794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.180794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.265847 (E_RNA) where: Base-Base interactions energy: -92.726 where: short stacking energy: -46.023 Base-Backbone interact. energy: -0.274 local terms energy: -60.266160 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 7.085 (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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -321.715379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.715379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.892703 (E_RNA) where: Base-Base interactions energy: -220.687 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.349 local terms energy: -107.856564 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -290.712104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.712104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.683830 (E_RNA) where: Base-Base interactions energy: -205.286 where: short stacking energy: -74.944 Base-Backbone interact. energy: -0.918 local terms energy: -97.479082 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -283.437071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.437071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.196562 (E_RNA) where: Base-Base interactions energy: -201.842 where: short stacking energy: -69.812 Base-Backbone interact. energy: -0.087 local terms energy: -91.267337 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -274.423954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.423954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.952323 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.858 local terms energy: -77.843063 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -266.625795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.625795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.614702 (E_RNA) where: Base-Base interactions energy: -189.151 where: short stacking energy: -73.558 Base-Backbone interact. energy: 0.533 local terms energy: -85.996760 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -214.663141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.663141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.359757 (E_RNA) where: Base-Base interactions energy: -143.320 where: short stacking energy: -57.001 Base-Backbone interact. energy: -0.267 local terms energy: -80.772508 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 9.697 (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: 5 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -158.404164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.404164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.765479 (E_RNA) where: Base-Base interactions energy: -99.211 where: short stacking energy: -30.943 Base-Backbone interact. energy: -0.244 local terms energy: -67.310253 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -2.940 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 8.361 (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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -149.948270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.948270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.440366 (E_RNA) where: Base-Base interactions energy: -89.491 where: short stacking energy: -45.412 Base-Backbone interact. energy: 1.584 local terms energy: -68.533703 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -328.958951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.958951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.822954 (E_RNA) where: Base-Base interactions energy: -228.549 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.324 local terms energy: -107.949708 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -282.571035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.571035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.799582 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.946 local terms energy: -87.457900 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 11.229 (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: 131 Temperature: 1.028571 Total energy: -271.237507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.237507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.366835 (E_RNA) where: Base-Base interactions energy: -210.834 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.234 local terms energy: -71.298650 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -271.326854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.326854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.357066 (E_RNA) where: Base-Base interactions energy: -198.454 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.581 local terms energy: -82.321848 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -271.418029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.418029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.602685 (E_RNA) where: Base-Base interactions energy: -191.670 where: short stacking energy: -70.731 Base-Backbone interact. energy: -0.186 local terms energy: -87.746980 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -208.644450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.644450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202877 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -75.538 Base-Backbone interact. energy: -1.146 local terms energy: -74.199007 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -155.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.644565 (E_RNA) where: Base-Base interactions energy: -98.932 where: short stacking energy: -44.435 Base-Backbone interact. energy: -1.088 local terms energy: -63.624207 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 7.748 (S_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: 131 Temperature: 1.350000 Total energy: -159.009499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.009499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.126005 (E_RNA) where: Base-Base interactions energy: -96.339 where: short stacking energy: -34.079 Base-Backbone interact. energy: -1.127 local terms energy: -65.660041 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -329.869744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.869744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.366044 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -93.911 Base-Backbone interact. energy: -0.709 local terms energy: -105.889930 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 8.496 (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: 4 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -286.308147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.308147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919927 (E_RNA) where: Base-Base interactions energy: -210.428 where: short stacking energy: -85.738 Base-Backbone interact. energy: -0.715 local terms energy: -86.777174 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 11.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -273.879350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.879350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.476474 (E_RNA) where: Base-Base interactions energy: -203.453 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.256 local terms energy: -82.767654 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 12.597 (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: 3 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -277.518566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.518566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.771928 (E_RNA) where: Base-Base interactions energy: -190.413 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.356 local terms energy: -94.003100 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -262.815759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.815759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.198564 (E_RNA) where: Base-Base interactions energy: -186.014 where: short stacking energy: -72.217 Base-Backbone interact. energy: 0.914 local terms energy: -87.098887 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -223.326961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.326961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.132526 (E_RNA) where: Base-Base interactions energy: -154.285 where: short stacking energy: -80.300 Base-Backbone interact. energy: -1.037 local terms energy: -79.810415 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 11.806 (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: 5 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -160.757399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.757399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.093591 (E_RNA) where: Base-Base interactions energy: -104.988 where: short stacking energy: -47.519 Base-Backbone interact. energy: -0.261 local terms energy: -64.844729 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -155.110730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.110730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.859970 (E_RNA) where: Base-Base interactions energy: -106.331 where: short stacking energy: -36.989 Base-Backbone interact. energy: 1.642 local terms energy: -59.170889 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -321.509392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.509392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.143139 (E_RNA) where: Base-Base interactions energy: -220.595 where: short stacking energy: -86.557 Base-Backbone interact. energy: 0.647 local terms energy: -109.194754 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 7.634 (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: 1 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -297.652343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.652343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.442851 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.304 local terms energy: -94.460974 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -266.116506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.116506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.543647 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -80.657 Base-Backbone interact. energy: -0.114 local terms energy: -83.840754 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 12.427 (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: 3 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -281.244669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.244669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.465969 (E_RNA) where: Base-Base interactions energy: -204.341 where: short stacking energy: -84.164 Base-Backbone interact. energy: -0.332 local terms energy: -84.792720 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -256.507281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.507281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.626520 (E_RNA) where: Base-Base interactions energy: -178.316 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.134 local terms energy: -86.177097 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -235.507343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.507343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.185099 (E_RNA) where: Base-Base interactions energy: -157.909 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.390 local terms energy: -84.886285 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 7.678 (S_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: 133 Temperature: 1.285714 Total energy: -155.580213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.580213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.867523 (E_RNA) where: Base-Base interactions energy: -115.063 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.975 local terms energy: -48.829408 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -2.235 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -144.550483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.550483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.370400 (E_RNA) where: Base-Base interactions energy: -92.525 where: short stacking energy: -36.561 Base-Backbone interact. energy: -0.630 local terms energy: -58.215548 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 6.820 (S_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: -328.019221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.019221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.178275 (E_RNA) where: Base-Base interactions energy: -229.242 where: short stacking energy: -95.776 Base-Backbone interact. energy: -1.911 local terms energy: -103.025311 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -296.733167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.733167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.459908 (E_RNA) where: Base-Base interactions energy: -212.193 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.388 local terms energy: -97.878571 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 13.727 (S_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: 134 Temperature: 1.028571 Total energy: -263.490923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.365482 (E_RNA) where: Base-Base interactions energy: -193.213 where: short stacking energy: -73.344 Base-Backbone interact. energy: -0.299 local terms energy: -78.852947 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -259.790846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.790846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.842652 (E_RNA) where: Base-Base interactions energy: -190.769 where: short stacking energy: -75.557 Base-Backbone interact. energy: -0.401 local terms energy: -77.672123 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -251.407231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.407231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.898716 (E_RNA) where: Base-Base interactions energy: -169.768 where: short stacking energy: -76.998 Base-Backbone interact. energy: -0.003 local terms energy: -92.127683 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -256.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.293869 (E_RNA) where: Base-Base interactions energy: -186.991 where: short stacking energy: -73.089 Base-Backbone interact. energy: -0.969 local terms energy: -79.333894 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -142.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.790814 (E_RNA) where: Base-Base interactions energy: -79.938 where: short stacking energy: -30.567 Base-Backbone interact. energy: -0.660 local terms energy: -70.193261 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -137.680807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.680807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.156444 (E_RNA) where: Base-Base interactions energy: -85.006 where: short stacking energy: -42.021 Base-Backbone interact. energy: 0.769 local terms energy: -60.918837 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 7.476 (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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -326.602372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.602372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.667352 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.471 local terms energy: -106.194041 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 6.065 (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: 1 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -307.461974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.911677 (E_RNA) where: Base-Base interactions energy: -215.468 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.461 local terms energy: -101.982732 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 10.450 (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: 3 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -273.052063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.052063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.223436 (E_RNA) where: Base-Base interactions energy: -200.114 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.439 local terms energy: -81.671140 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 9.171 (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: 4 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -264.351001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.351001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.779335 (E_RNA) where: Base-Base interactions energy: -177.806 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.435 local terms energy: -93.538163 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -241.903223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.903223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.593576 (E_RNA) where: Base-Base interactions energy: -162.683 where: short stacking energy: -62.741 Base-Backbone interact. energy: -1.206 local terms energy: -89.704947 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 11.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -234.292673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.292673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.342841 (E_RNA) where: Base-Base interactions energy: -161.957 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.810 local terms energy: -76.575544 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -133.418709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.418709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.953897 (E_RNA) where: Base-Base interactions energy: -83.125 where: short stacking energy: -20.872 Base-Backbone interact. energy: -0.717 local terms energy: -56.112354 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -4.358 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 6.535 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -153.666473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.666473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.314776 (E_RNA) where: Base-Base interactions energy: -104.423 where: short stacking energy: -41.375 Base-Backbone interact. energy: 0.503 local terms energy: -60.395302 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -308.185657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.185657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.517566 (E_RNA) where: Base-Base interactions energy: -233.710 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.163 local terms energy: -83.643990 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -315.864066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.864066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.618930 (E_RNA) where: Base-Base interactions energy: -215.084 where: short stacking energy: -90.524 Base-Backbone interact. energy: -1.222 local terms energy: -105.312709 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 5.755 (S_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: 136 Temperature: 1.028571 Total energy: -282.791417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.791417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.922450 (E_RNA) where: Base-Base interactions energy: -203.334 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.411 local terms energy: -87.177948 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -260.060656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.060656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.082989 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.369 local terms energy: -88.682917 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -253.549088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.549088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.714044 (E_RNA) where: Base-Base interactions energy: -181.544 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.049 local terms energy: -80.120220 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 8.165 (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: 6 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -234.245163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.245163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.406968 (E_RNA) where: Base-Base interactions energy: -159.422 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.441 local terms energy: -88.543220 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 14.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -170.712436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.712436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.876929 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -44.995 Base-Backbone interact. energy: -0.642 local terms energy: -67.405363 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 7.164 (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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -131.630298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.630298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.550117 (E_RNA) where: Base-Base interactions energy: -77.851 where: short stacking energy: -17.868 Base-Backbone interact. energy: -0.441 local terms energy: -65.258391 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -314.930631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.930631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.271186 (E_RNA) where: Base-Base interactions energy: -226.214 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.632 local terms energy: -98.424358 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 10.341 (S_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: 137 Temperature: 0.964286 Total energy: -272.968764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.968764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.293399 (E_RNA) where: Base-Base interactions energy: -199.292 where: short stacking energy: -80.434 Base-Backbone interact. energy: 1.465 local terms energy: -82.465459 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 7.325 (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: 7 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -301.918799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.918799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.414817 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.195 local terms energy: -89.896604 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 7.496 (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: 2 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -251.876511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.876511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.061777 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.168 local terms energy: -78.513583 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 8.185 (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: 3 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -263.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.473232 (E_RNA) where: Base-Base interactions energy: -193.652 where: short stacking energy: -80.947 Base-Backbone interact. energy: 3.450 local terms energy: -82.271036 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 9.097 (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: 137 Temperature: 1.221429 Total energy: -240.295194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.295194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.269540 (E_RNA) where: Base-Base interactions energy: -163.674 where: short stacking energy: -66.972 Base-Backbone interact. energy: -0.271 local terms energy: -89.324636 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -182.092393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.621206 (E_RNA) where: Base-Base interactions energy: -119.800 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.517 local terms energy: -66.304267 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -143.667371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.667371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917904 (E_RNA) where: Base-Base interactions energy: -99.389 where: short stacking energy: -36.933 Base-Backbone interact. energy: 0.218 local terms energy: -51.747284 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -300.458054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.458054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.890758 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -88.803 Base-Backbone interact. energy: -0.110 local terms energy: -97.977676 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 11.433 (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: 4 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -269.627898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.627898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.962250 (E_RNA) where: Base-Base interactions energy: -198.750 where: short stacking energy: -73.158 Base-Backbone interact. energy: -0.814 local terms energy: -78.397964 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 8.334 (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: 7 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -303.845651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.845651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.120984 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -81.064 Base-Backbone interact. energy: -1.655 local terms energy: -88.735201 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -244.124707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.124707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.528996 (E_RNA) where: Base-Base interactions energy: -164.905 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.171 local terms energy: -85.452641 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -248.754033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.754033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.164136 (E_RNA) where: Base-Base interactions energy: -171.226 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.319 local terms energy: -86.619233 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -273.026794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.026794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.911852 (E_RNA) where: Base-Base interactions energy: -194.924 where: short stacking energy: -75.525 Base-Backbone interact. energy: -0.823 local terms energy: -87.165315 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 9.885 (S_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: 138 Temperature: 1.285714 Total energy: -138.032098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.032098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.980896 (E_RNA) where: Base-Base interactions energy: -87.685 where: short stacking energy: -39.815 Base-Backbone interact. energy: 3.447 local terms energy: -59.742366 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 5.949 (S_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: 138 Temperature: 1.350000 Total energy: -178.465362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.465362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.008203 (E_RNA) where: Base-Base interactions energy: -118.987 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.455 local terms energy: -70.566760 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 11.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -308.728750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.728750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.385445 (E_RNA) where: Base-Base interactions energy: -217.839 where: short stacking energy: -86.128 Base-Backbone interact. energy: 0.018 local terms energy: -100.564809 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 9.657 (S_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: 139 Temperature: 0.964286 Total energy: -316.570501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.570501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.905098 (E_RNA) where: Base-Base interactions energy: -217.505 where: short stacking energy: -93.097 Base-Backbone interact. energy: 0.228 local terms energy: -106.627243 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 7.335 (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: 4 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -264.592297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.973790 (E_RNA) where: Base-Base interactions energy: -192.233 where: short stacking energy: -78.051 Base-Backbone interact. energy: -0.512 local terms energy: -83.228365 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 11.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -272.261982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.261982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.181504 (E_RNA) where: Base-Base interactions energy: -196.923 where: short stacking energy: -85.219 Base-Backbone interact. energy: 0.557 local terms energy: -87.814537 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -232.239343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.239343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.033152 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -63.873 Base-Backbone interact. energy: -1.046 local terms energy: -81.270110 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -269.378845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.378845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.920643 (E_RNA) where: Base-Base interactions energy: -195.857 where: short stacking energy: -76.204 Base-Backbone interact. energy: -1.083 local terms energy: -82.981271 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -161.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.157067 (E_RNA) where: Base-Base interactions energy: -101.756 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.846 local terms energy: -69.555615 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -158.376331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.376331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.269973 (E_RNA) where: Base-Base interactions energy: -98.995 where: short stacking energy: -35.354 Base-Backbone interact. energy: -1.168 local terms energy: -65.106172 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -331.589120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.589120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.101684 (E_RNA) where: Base-Base interactions energy: -228.475 where: short stacking energy: -99.405 Base-Backbone interact. energy: 0.254 local terms energy: -108.879980 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -300.780475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.464407 (E_RNA) where: Base-Base interactions energy: -219.692 where: short stacking energy: -77.983 Base-Backbone interact. energy: 1.065 local terms energy: -91.836854 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 9.684 (S_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: 140 Temperature: 1.028571 Total energy: -277.967028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.967028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.831057 (E_RNA) where: Base-Base interactions energy: -194.079 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.366 local terms energy: -93.386206 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 9.864 (S_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: 140 Temperature: 1.092857 Total energy: -259.603321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.603321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.393279 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -76.797 Base-Backbone interact. energy: 2.174 local terms energy: -73.349349 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 7.790 (S_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: 140 Temperature: 1.157143 Total energy: -261.546307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.546307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.677741 (E_RNA) where: Base-Base interactions energy: -186.067 where: short stacking energy: -74.674 Base-Backbone interact. energy: 0.210 local terms energy: -83.820011 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 8.131 (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: 2 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -233.926568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.926568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.422456 (E_RNA) where: Base-Base interactions energy: -158.864 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.661 local terms energy: -82.896813 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -157.053798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.053798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.980625 (E_RNA) where: Base-Base interactions energy: -103.443 where: short stacking energy: -36.407 Base-Backbone interact. energy: 4.084 local terms energy: -65.621036 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 7.927 (S_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: 140 Temperature: 1.350000 Total energy: -157.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.181883 (E_RNA) where: Base-Base interactions energy: -109.909 where: short stacking energy: -43.553 Base-Backbone interact. energy: 0.746 local terms energy: -54.019757 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -326.177195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.177195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.606364 (E_RNA) where: Base-Base interactions energy: -233.409 where: short stacking energy: -98.012 Base-Backbone interact. energy: 1.613 local terms energy: -99.811111 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 5.429 (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: 1 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -297.758742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.758742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.993697 (E_RNA) where: Base-Base interactions energy: -222.269 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.091 local terms energy: -85.633612 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -281.911497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.911497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.802058 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.012 local terms energy: -98.025197 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 7.891 (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: 4 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -268.200248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.200248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.200379 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.342 local terms energy: -79.268595 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 9.000 (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: 3 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -241.222102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.222102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100753 (E_RNA) where: Base-Base interactions energy: -168.194 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.933 local terms energy: -78.974207 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -157.086001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.086001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.794327 (E_RNA) where: Base-Base interactions energy: -105.171 where: short stacking energy: -38.642 Base-Backbone interact. energy: -1.764 local terms energy: -54.859554 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -230.202281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.202281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.647355 (E_RNA) where: Base-Base interactions energy: -169.266 where: short stacking energy: -61.391 Base-Backbone interact. energy: -0.483 local terms energy: -67.898096 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -147.352720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.352720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.611586 (E_RNA) where: Base-Base interactions energy: -91.513 where: short stacking energy: -43.141 Base-Backbone interact. energy: -0.230 local terms energy: -61.868099 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 6.259 (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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -301.545264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.545264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.965387 (E_RNA) where: Base-Base interactions energy: -210.762 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.058 local terms energy: -100.145459 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 9.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -326.596367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.948814 (E_RNA) where: Base-Base interactions energy: -228.113 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.394 local terms energy: -105.442306 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 7.352 (S_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: 142 Temperature: 1.028571 Total energy: -277.558580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.558580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.945057 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.239 local terms energy: -90.653049 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -281.635172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.635172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.004360 (E_RNA) where: Base-Base interactions energy: -202.262 where: short stacking energy: -90.455 Base-Backbone interact. energy: -0.461 local terms energy: -87.281483 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 8.369 (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: 142 Temperature: 1.157143 Total energy: -251.466038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.466038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.628927 (E_RNA) where: Base-Base interactions energy: -176.488 where: short stacking energy: -64.942 Base-Backbone interact. energy: -0.872 local terms energy: -83.269437 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -152.771335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.771335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.189014 (E_RNA) where: Base-Base interactions energy: -102.838 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.014 local terms energy: -53.336870 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: 3.117 Dist. restrs. and SS energy: 3.418 (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: 142 Temperature: 1.285714 Total energy: -231.219502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.219502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.922379 (E_RNA) where: Base-Base interactions energy: -158.803 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.684 local terms energy: -78.435567 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -156.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.520604 (E_RNA) where: Base-Base interactions energy: -96.480 where: short stacking energy: -49.945 Base-Backbone interact. energy: 1.643 local terms energy: -68.683692 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -300.804108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.804108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.505900 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.168 local terms energy: -94.638697 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 8.702 (S_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: 143 Temperature: 0.964286 Total energy: -312.191083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.191083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.589538 (E_RNA) where: Base-Base interactions energy: -220.378 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.292 local terms energy: -99.918895 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 8.398 (S_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: 143 Temperature: 1.028571 Total energy: -269.966661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.151279 (E_RNA) where: Base-Base interactions energy: -194.848 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.213 local terms energy: -85.090039 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -285.644493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.644493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.099885 (E_RNA) where: Base-Base interactions energy: -194.388 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.828 local terms energy: -96.883301 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -268.036420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.036420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.686622 (E_RNA) where: Base-Base interactions energy: -190.953 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.441 local terms energy: -85.292999 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 8.650 (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: 2 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -237.436721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.436721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.264299 (E_RNA) where: Base-Base interactions energy: -161.738 where: short stacking energy: -70.465 Base-Backbone interact. energy: -0.429 local terms energy: -82.097196 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 6.828 (S_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: 143 Temperature: 1.285714 Total energy: -147.133350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.133350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.426406 (E_RNA) where: Base-Base interactions energy: -86.616 where: short stacking energy: -30.000 Base-Backbone interact. energy: 0.948 local terms energy: -67.757491 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -160.037663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.037663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.072622 (E_RNA) where: Base-Base interactions energy: -105.705 where: short stacking energy: -40.905 Base-Backbone interact. energy: 0.460 local terms energy: -66.827464 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 12.035 (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: 144 Temperature: 0.900000 Total energy: -325.658765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.348793 (E_RNA) where: Base-Base interactions energy: -229.604 where: short stacking energy: -96.417 Base-Backbone interact. energy: 0.701 local terms energy: -103.446006 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 6.690 (S_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: 144 Temperature: 0.964286 Total energy: -301.912140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.096074 (E_RNA) where: Base-Base interactions energy: -215.385 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.183 local terms energy: -97.527553 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -270.274652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.274652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.811010 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.513 local terms energy: -85.318863 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -256.542595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.542595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.816287 (E_RNA) where: Base-Base interactions energy: -184.115 where: short stacking energy: -67.074 Base-Backbone interact. energy: -0.337 local terms energy: -80.364264 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 8.274 (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: 3 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -255.475368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.475368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.497183 (E_RNA) where: Base-Base interactions energy: -183.710 where: short stacking energy: -70.413 Base-Backbone interact. energy: -0.294 local terms energy: -84.492924 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 13.022 (S_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: 144 Temperature: 1.221429 Total energy: -253.321314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.321314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.475064 (E_RNA) where: Base-Base interactions energy: -179.571 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.464 local terms energy: -82.440388 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 9.154 (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: 8 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -169.793725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.793725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.233198 (E_RNA) where: Base-Base interactions energy: -108.094 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.079 local terms energy: -66.060255 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -135.951711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.951711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.811673 (E_RNA) where: Base-Base interactions energy: -82.589 where: short stacking energy: -34.417 Base-Backbone interact. energy: -0.550 local terms energy: -61.672006 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: 6.356 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -326.154720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.154720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.624369 (E_RNA) where: Base-Base interactions energy: -235.282 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.030 local terms energy: -98.312532 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 7.470 (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: 6 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -290.945044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.945044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.655959 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.358 local terms energy: -91.863777 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 9.711 (S_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: 145 Temperature: 1.028571 Total energy: -282.295086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.295086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.296378 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.203 local terms energy: -88.239700 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -257.150027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.150027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.579291 (E_RNA) where: Base-Base interactions energy: -177.219 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.854 local terms energy: -85.506850 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 6.429 (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: 3 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -277.316398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.316398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858745 (E_RNA) where: Base-Base interactions energy: -196.922 where: short stacking energy: -77.048 Base-Backbone interact. energy: 0.054 local terms energy: -87.991145 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 7.542 (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: 2 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -246.496442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.496442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.166146 (E_RNA) where: Base-Base interactions energy: -170.804 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.352 local terms energy: -84.009600 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 8.670 (S_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: 145 Temperature: 1.285714 Total energy: -183.095576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.095576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.733572 (E_RNA) where: Base-Base interactions energy: -114.118 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.349 local terms energy: -75.266559 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: 6.638 (S_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: 145 Temperature: 1.350000 Total energy: -124.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.460765 (E_RNA) where: Base-Base interactions energy: -76.709 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.436 local terms energy: -57.315615 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -327.238370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.202055 (E_RNA) where: Base-Base interactions energy: -233.508 where: short stacking energy: -99.703 Base-Backbone interact. energy: 0.531 local terms energy: -101.224607 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -284.393263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.393263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.278084 (E_RNA) where: Base-Base interactions energy: -200.115 where: short stacking energy: -85.932 Base-Backbone interact. energy: 0.650 local terms energy: -93.812900 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -282.738506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.738506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.094311 (E_RNA) where: Base-Base interactions energy: -200.163 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.128 local terms energy: -94.803192 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 12.356 (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: 4 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -262.827059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.827059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.851436 (E_RNA) where: Base-Base interactions energy: -180.189 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.281 local terms energy: -90.381727 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -250.823010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.823010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.852556 (E_RNA) where: Base-Base interactions energy: -171.552 where: short stacking energy: -71.537 Base-Backbone interact. energy: -0.520 local terms energy: -86.780607 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -235.919442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.919442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.098335 (E_RNA) where: Base-Base interactions energy: -174.562 where: short stacking energy: -66.879 Base-Backbone interact. energy: -0.253 local terms energy: -71.283402 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -147.743054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.743054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.159494 (E_RNA) where: Base-Base interactions energy: -110.860 where: short stacking energy: -30.708 Base-Backbone interact. energy: -1.362 local terms energy: -48.937271 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -1.238 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -153.457722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.457722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.006812 (E_RNA) where: Base-Base interactions energy: -104.389 where: short stacking energy: -43.585 Base-Backbone interact. energy: 3.527 local terms energy: -58.145053 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: 3.875 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -325.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100884 (E_RNA) where: Base-Base interactions energy: -228.193 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.877 local terms energy: -103.030972 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -283.690609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.690609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.665743 (E_RNA) where: Base-Base interactions energy: -204.174 where: short stacking energy: -84.978 Base-Backbone interact. energy: -0.047 local terms energy: -93.444765 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 13.975 (S_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: 147 Temperature: 1.028571 Total energy: -278.745217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.745217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.756660 (E_RNA) where: Base-Base interactions energy: -202.546 where: short stacking energy: -77.410 Base-Backbone interact. energy: -0.558 local terms energy: -83.652053 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 8.011 (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: 2 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -260.664626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.664626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.754291 (E_RNA) where: Base-Base interactions energy: -189.700 where: short stacking energy: -72.465 Base-Backbone interact. energy: -0.923 local terms energy: -79.130720 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 9.090 (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: 147 Temperature: 1.157143 Total energy: -237.176786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.176786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.003283 (E_RNA) where: Base-Base interactions energy: -160.261 where: short stacking energy: -70.224 Base-Backbone interact. energy: -0.295 local terms energy: -83.447160 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 6.826 (S_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: 147 Temperature: 1.221429 Total energy: -237.242059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.242059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.424575 (E_RNA) where: Base-Base interactions energy: -166.228 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.314 local terms energy: -77.882671 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 7.183 (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: 8 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -132.341005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.341005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.003228 (E_RNA) where: Base-Base interactions energy: -72.281 where: short stacking energy: -25.070 Base-Backbone interact. energy: 0.117 local terms energy: -68.839495 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 8.662 (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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -142.342677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.342677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.417900 (E_RNA) where: Base-Base interactions energy: -93.083 where: short stacking energy: -36.306 Base-Backbone interact. energy: -0.523 local terms energy: -58.811353 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 10.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -318.248195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.248195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.415067 (E_RNA) where: Base-Base interactions energy: -220.768 where: short stacking energy: -87.197 Base-Backbone interact. energy: -0.476 local terms energy: -102.171079 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -289.200211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.200211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.251423 (E_RNA) where: Base-Base interactions energy: -206.370 where: short stacking energy: -77.017 Base-Backbone interact. energy: -0.336 local terms energy: -95.545480 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 13.051 (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: 6 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -282.993158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.993158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.271717 (E_RNA) where: Base-Base interactions energy: -196.939 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.511 local terms energy: -92.821535 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 7.279 (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: 2 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -260.662531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.662531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.771798 (E_RNA) where: Base-Base interactions energy: -178.551 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.702 local terms energy: -91.518839 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 10.109 (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: 4 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -243.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088777 (E_RNA) where: Base-Base interactions energy: -170.380 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.323 local terms energy: -80.385993 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 7.736 (S_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: 148 Temperature: 1.221429 Total energy: -241.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.283225 (E_RNA) where: Base-Base interactions energy: -173.702 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.509 local terms energy: -76.072128 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -175.666927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.666927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.634099 (E_RNA) where: Base-Base interactions energy: -112.471 where: short stacking energy: -45.085 Base-Backbone interact. energy: -0.284 local terms energy: -67.878540 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -132.984006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.984006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.348450 (E_RNA) where: Base-Base interactions energy: -84.392 where: short stacking energy: -36.217 Base-Backbone interact. energy: 0.791 local terms energy: -53.747862 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 4.364 (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: 149 Temperature: 0.900000 Total energy: -307.396803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.111189 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.629 local terms energy: -94.620178 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 5.714 (S_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: 149 Temperature: 0.964286 Total energy: -281.650299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.650299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.539216 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -84.060 Base-Backbone interact. energy: -0.332 local terms energy: -88.955068 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 7.889 (S_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: 149 Temperature: 1.028571 Total energy: -284.909855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.596882 (E_RNA) where: Base-Base interactions energy: -207.573 where: short stacking energy: -86.702 Base-Backbone interact. energy: 0.684 local terms energy: -91.707531 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -241.358031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.358031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.545957 (E_RNA) where: Base-Base interactions energy: -174.963 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.332 local terms energy: -76.250960 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -248.525458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.525458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.853467 (E_RNA) where: Base-Base interactions energy: -168.922 where: short stacking energy: -69.257 Base-Backbone interact. energy: 0.026 local terms energy: -84.957288 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -238.148101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.148101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.018322 (E_RNA) where: Base-Base interactions energy: -174.401 where: short stacking energy: -72.166 Base-Backbone interact. energy: 1.519 local terms energy: -74.135741 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 8.870 (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: 5 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -153.727360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.727360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.730650 (E_RNA) where: Base-Base interactions energy: -85.834 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.499 local terms energy: -72.398196 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -142.323501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.323501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.395575 (E_RNA) where: Base-Base interactions energy: -85.105 where: short stacking energy: -29.285 Base-Backbone interact. energy: 0.214 local terms energy: -62.504586 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 5.072 (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: 150 Temperature: 0.900000 Total energy: -316.016918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.469296 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -95.917 Base-Backbone interact. energy: -0.532 local terms energy: -91.940350 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -285.131736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.131736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.694318 (E_RNA) where: Base-Base interactions energy: -201.203 where: short stacking energy: -85.550 Base-Backbone interact. energy: -1.152 local terms energy: -89.339503 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -285.425418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.425418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.437975 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.205 local terms energy: -85.749475 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -257.174342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.174342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.510488 (E_RNA) where: Base-Base interactions energy: -169.765 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.259 local terms energy: -97.486787 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 10.336 (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: 2 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -256.447604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.447604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.501828 (E_RNA) where: Base-Base interactions energy: -181.636 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.578 local terms energy: -82.287581 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -246.434344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.434344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.668089 (E_RNA) where: Base-Base interactions energy: -175.118 where: short stacking energy: -66.999 Base-Backbone interact. energy: -0.445 local terms energy: -79.104824 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 8.234 (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: 5 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -163.168784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.168784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.485094 (E_RNA) where: Base-Base interactions energy: -100.075 where: short stacking energy: -45.504 Base-Backbone interact. energy: -0.998 local terms energy: -67.412295 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 5.316 (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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -138.986140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.986140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.413862 (E_RNA) where: Base-Base interactions energy: -85.980 where: short stacking energy: -38.327 Base-Backbone interact. energy: 3.397 local terms energy: -64.830252 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 8.428 (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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -313.544134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.544134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.352089 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.708 local terms energy: -92.431195 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 5.808 (S_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: 0.964286 Total energy: -295.435437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.435437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687972 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.145 local terms energy: -96.862117 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -283.873204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.873204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.368936 (E_RNA) where: Base-Base interactions energy: -200.444 where: short stacking energy: -83.345 Base-Backbone interact. energy: 0.292 local terms energy: -91.216927 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -9.130 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 7.496 (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: 2 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -264.521429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.521429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.576418 (E_RNA) where: Base-Base interactions energy: -191.785 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.319 local terms energy: -80.472168 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -259.770948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.770948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.892205 (E_RNA) where: Base-Base interactions energy: -184.036 where: short stacking energy: -71.124 Base-Backbone interact. energy: -0.296 local terms energy: -84.559652 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 9.121 (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: 3 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -230.079229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.079229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.679663 (E_RNA) where: Base-Base interactions energy: -167.963 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.343 local terms energy: -72.373984 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 10.600 (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: 151 Temperature: 1.285714 Total energy: -168.637883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.637883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.215328 (E_RNA) where: Base-Base interactions energy: -107.386 where: short stacking energy: -45.811 Base-Backbone interact. energy: 1.374 local terms energy: -67.202883 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 3.121 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -129.210642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.210642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.172133 (E_RNA) where: Base-Base interactions energy: -83.184 where: short stacking energy: -22.869 Base-Backbone interact. energy: -1.223 local terms energy: -54.765164 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -324.967578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.967578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.844108 (E_RNA) where: Base-Base interactions energy: -227.921 where: short stacking energy: -95.710 Base-Backbone interact. energy: -1.189 local terms energy: -102.734144 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 6.877 (S_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: 152 Temperature: 0.964286 Total energy: -286.929959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.929959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.855810 (E_RNA) where: Base-Base interactions energy: -204.739 where: short stacking energy: -80.557 Base-Backbone interact. energy: -0.702 local terms energy: -91.414984 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -285.788795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.788795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.556649 (E_RNA) where: Base-Base interactions energy: -201.461 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.115 local terms energy: -91.980482 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 7.768 (S_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: 152 Temperature: 1.092857 Total energy: -259.673860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.673860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.586662 (E_RNA) where: Base-Base interactions energy: -196.555 where: short stacking energy: -78.753 Base-Backbone interact. energy: -0.100 local terms energy: -73.931781 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 10.913 (S_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: 152 Temperature: 1.157143 Total energy: -230.424541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.424541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.686234 (E_RNA) where: Base-Base interactions energy: -139.788 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.605 local terms energy: -96.293493 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -210.535984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.535984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.066528 (E_RNA) where: Base-Base interactions energy: -145.402 where: short stacking energy: -62.914 Base-Backbone interact. energy: 0.048 local terms energy: -73.711829 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -164.325464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.325464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.236078 (E_RNA) where: Base-Base interactions energy: -113.101 where: short stacking energy: -48.491 Base-Backbone interact. energy: 0.600 local terms energy: -57.734915 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -131.171392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.171392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.678492 (E_RNA) where: Base-Base interactions energy: -85.090 where: short stacking energy: -38.000 Base-Backbone interact. energy: 0.153 local terms energy: -56.741118 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -320.499112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.499112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.764866 (E_RNA) where: Base-Base interactions energy: -223.576 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.140 local terms energy: -103.048851 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -288.311219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.311219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.232908 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.410 local terms energy: -95.192840 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 5.922 (S_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: 153 Temperature: 1.028571 Total energy: -284.560407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.560407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.582857 (E_RNA) where: Base-Base interactions energy: -203.597 where: short stacking energy: -90.499 Base-Backbone interact. energy: -0.069 local terms energy: -93.916367 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 13.022 (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: 2 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -265.233822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.233822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.025748 (E_RNA) where: Base-Base interactions energy: -186.971 where: short stacking energy: -64.937 Base-Backbone interact. energy: -1.537 local terms energy: -90.517494 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 13.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -238.158171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.158171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.934510 (E_RNA) where: Base-Base interactions energy: -163.903 where: short stacking energy: -64.233 Base-Backbone interact. energy: -0.144 local terms energy: -82.887392 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 8.776 (S_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: 153 Temperature: 1.221429 Total energy: -201.165782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.165782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.033656 (E_RNA) where: Base-Base interactions energy: -142.532 where: short stacking energy: -55.638 Base-Backbone interact. energy: -2.004 local terms energy: -64.497847 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 7.868 (S_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: 153 Temperature: 1.285714 Total energy: -166.642426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.642426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.188976 (E_RNA) where: Base-Base interactions energy: -125.122 where: short stacking energy: -51.790 Base-Backbone interact. energy: -0.065 local terms energy: -50.002087 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -112.501821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.501821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.404820 (E_RNA) where: Base-Base interactions energy: -63.144 where: short stacking energy: -21.900 Base-Backbone interact. energy: -0.955 local terms energy: -55.306388 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: 4.713 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -323.349120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.349120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810373 (E_RNA) where: Base-Base interactions energy: -227.754 where: short stacking energy: -96.811 Base-Backbone interact. energy: 0.625 local terms energy: -102.680701 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -283.036787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.036787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.847838 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.567 local terms energy: -95.586019 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 5.811 (S_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: 154 Temperature: 1.028571 Total energy: -266.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.479971 (E_RNA) where: Base-Base interactions energy: -188.266 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.872 local terms energy: -87.341900 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 9.911 (S_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: 154 Temperature: 1.092857 Total energy: -286.336467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.336467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.536601 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.173 local terms energy: -101.100235 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 15.200 (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: 4 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -237.811646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.811646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.205726 (E_RNA) where: Base-Base interactions energy: -164.484 where: short stacking energy: -56.816 Base-Backbone interact. energy: 0.688 local terms energy: -84.409832 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 10.394 (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: 3 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -208.220518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.220518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.583238 (E_RNA) where: Base-Base interactions energy: -135.596 where: short stacking energy: -51.378 Base-Backbone interact. energy: 2.892 local terms energy: -83.878739 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -143.009917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.009917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.161399 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.135 local terms energy: -73.196985 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 12.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -143.873432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.873432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.841305 (E_RNA) where: Base-Base interactions energy: -88.430 where: short stacking energy: -43.015 Base-Backbone interact. energy: -0.521 local terms energy: -67.889942 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -328.813921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.813921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.017923 (E_RNA) where: Base-Base interactions energy: -238.157 where: short stacking energy: -100.085 Base-Backbone interact. energy: -0.044 local terms energy: -96.817480 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 6.204 (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: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -292.026966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.210267 (E_RNA) where: Base-Base interactions energy: -208.810 where: short stacking energy: -79.739 Base-Backbone interact. energy: -0.936 local terms energy: -89.464324 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 7.183 (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: 2 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -256.751826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.751826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.789292 (E_RNA) where: Base-Base interactions energy: -185.760 where: short stacking energy: -78.401 Base-Backbone interact. energy: -0.587 local terms energy: -80.441519 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -289.370101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.370101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.927834 (E_RNA) where: Base-Base interactions energy: -198.086 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.201 local terms energy: -102.640930 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -258.618961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.618961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.210043 (E_RNA) where: Base-Base interactions energy: -184.132 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.250 local terms energy: -83.827921 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -224.024459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.024459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.369654 (E_RNA) where: Base-Base interactions energy: -153.858 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.935 local terms energy: -75.576794 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -142.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.400572 (E_RNA) where: Base-Base interactions energy: -107.310 where: short stacking energy: -35.952 Base-Backbone interact. energy: 0.101 local terms energy: -44.191460 where: bonds (distance) C4'-P energy: -7.654 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -153.556674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.556674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.415492 (E_RNA) where: Base-Base interactions energy: -88.949 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.158 local terms energy: -71.308197 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -329.232957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.957043 (E_RNA) where: Base-Base interactions energy: -227.337 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.462 local terms energy: -108.158466 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -295.764540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.764540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.145463 (E_RNA) where: Base-Base interactions energy: -209.001 where: short stacking energy: -79.599 Base-Backbone interact. energy: 0.176 local terms energy: -93.321003 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 6.381 (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: 1 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -274.046007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.046007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.006745 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.140 local terms energy: -91.395155 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 12.961 (S_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: 156 Temperature: 1.092857 Total energy: -273.848099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.848099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.332226 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -72.738 Base-Backbone interact. energy: 0.471 local terms energy: -91.054589 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 12.484 (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: 4 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -267.720194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.720194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.442186 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.215 local terms energy: -87.318662 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 7.722 (S_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: 156 Temperature: 1.221429 Total energy: -220.288463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.288463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.118032 (E_RNA) where: Base-Base interactions energy: -154.210 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.820 local terms energy: -76.087343 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 10.830 (S_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: 156 Temperature: 1.285714 Total energy: -154.637634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.637634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.421803 (E_RNA) where: Base-Base interactions energy: -100.435 where: short stacking energy: -42.846 Base-Backbone interact. energy: -0.436 local terms energy: -59.551498 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -155.790530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.790530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.137193 (E_RNA) where: Base-Base interactions energy: -96.636 where: short stacking energy: -33.750 Base-Backbone interact. energy: -0.460 local terms energy: -69.040775 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -322.965905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.965905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.808513 (E_RNA) where: Base-Base interactions energy: -235.176 where: short stacking energy: -100.882 Base-Backbone interact. energy: -0.528 local terms energy: -93.104610 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -287.205859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.205859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.918656 (E_RNA) where: Base-Base interactions energy: -202.455 where: short stacking energy: -85.708 Base-Backbone interact. energy: 0.702 local terms energy: -97.166008 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 11.713 (S_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: 157 Temperature: 1.028571 Total energy: -293.636428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.636428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.512374 (E_RNA) where: Base-Base interactions energy: -195.548 where: short stacking energy: -81.438 Base-Backbone interact. energy: -0.486 local terms energy: -104.478200 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 6.876 (S_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: 1.092857 Total energy: -268.753322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.753322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.536124 (E_RNA) where: Base-Base interactions energy: -193.701 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.189 local terms energy: -84.646402 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 9.783 (S_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: 157 Temperature: 1.157143 Total energy: -265.358037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.358037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.148449 (E_RNA) where: Base-Base interactions energy: -201.384 where: short stacking energy: -77.907 Base-Backbone interact. energy: 0.513 local terms energy: -76.277829 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -232.243885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.243885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.717439 (E_RNA) where: Base-Base interactions energy: -166.834 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.314 local terms energy: -74.568837 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -152.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.466532 (E_RNA) where: Base-Base interactions energy: -85.813 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.477 local terms energy: -73.176258 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 6.484 (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: 157 Temperature: 1.350000 Total energy: -161.748880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.748880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.863280 (E_RNA) where: Base-Base interactions energy: -106.820 where: short stacking energy: -48.598 Base-Backbone interact. energy: -0.420 local terms energy: -66.623724 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -315.042096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.042096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.404429 (E_RNA) where: Base-Base interactions energy: -220.765 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.515 local terms energy: -100.124385 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 6.362 (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: 1 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -265.337821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.337821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.955805 (E_RNA) where: Base-Base interactions energy: -192.862 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.389 local terms energy: -85.704833 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -281.107731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.107731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.551734 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.208 local terms energy: -95.095444 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 7.444 (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: 158 Temperature: 1.092857 Total energy: -269.963197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.963197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.787456 (E_RNA) where: Base-Base interactions energy: -195.883 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.310 local terms energy: -82.594486 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -243.697546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.697546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.467303 (E_RNA) where: Base-Base interactions energy: -173.618 where: short stacking energy: -67.914 Base-Backbone interact. energy: -0.345 local terms energy: -77.505002 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -259.235010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.235010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.369629 (E_RNA) where: Base-Base interactions energy: -178.593 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.849 local terms energy: -86.927132 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 7.135 (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: 5 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -181.722886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.722886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.213235 (E_RNA) where: Base-Base interactions energy: -108.448 where: short stacking energy: -53.535 Base-Backbone interact. energy: 0.104 local terms energy: -78.869291 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -142.560056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.560056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.990742 (E_RNA) where: Base-Base interactions energy: -92.594 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.941 local terms energy: -64.455413 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -330.038158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.038158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.008025 (E_RNA) where: Base-Base interactions energy: -233.154 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.883 local terms energy: -101.970901 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 5.970 (S_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: 159 Temperature: 0.964286 Total energy: -284.086099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.086099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.552429 (E_RNA) where: Base-Base interactions energy: -195.938 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.145 local terms energy: -97.469876 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -275.596799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.596799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.686572 (E_RNA) where: Base-Base interactions energy: -203.956 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.395 local terms energy: -83.336537 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 12.090 (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: 3 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -255.604714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.604714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.844829 (E_RNA) where: Base-Base interactions energy: -185.078 where: short stacking energy: -65.674 Base-Backbone interact. energy: 0.191 local terms energy: -83.957457 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -259.359140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.359140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.351299 (E_RNA) where: Base-Base interactions energy: -188.005 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.355 local terms energy: -78.991223 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 7.992 (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: 2 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -252.194898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.138950 (E_RNA) where: Base-Base interactions energy: -168.562 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.716 local terms energy: -89.860663 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 6.944 (S_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: 159 Temperature: 1.285714 Total energy: -135.358780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.358780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.476854 (E_RNA) where: Base-Base interactions energy: -76.093 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.201 local terms energy: -65.182697 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 6.118 (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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -148.922821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.922821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.391377 (E_RNA) where: Base-Base interactions energy: -91.276 where: short stacking energy: -37.046 Base-Backbone interact. energy: -1.625 local terms energy: -71.490385 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 15.469 (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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -333.422525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.422525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.752331 (E_RNA) where: Base-Base interactions energy: -230.096 where: short stacking energy: -102.614 Base-Backbone interact. energy: -0.370 local terms energy: -110.286506 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 7.330 (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: 6 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -291.404089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.404089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.832852 (E_RNA) where: Base-Base interactions energy: -196.833 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.389 local terms energy: -102.611388 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -265.407505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.407505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.502972 (E_RNA) where: Base-Base interactions energy: -192.172 where: short stacking energy: -77.293 Base-Backbone interact. energy: -0.185 local terms energy: -84.145687 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 11.095 (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: 1 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -274.870282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.870282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.881406 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.173 local terms energy: -88.422488 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 11.011 (S_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: 160 Temperature: 1.157143 Total energy: -264.826473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.826473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.418402 (E_RNA) where: Base-Base interactions energy: -182.606 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.367 local terms energy: -89.444988 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -269.298624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.053053 (E_RNA) where: Base-Base interactions energy: -189.259 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.596 local terms energy: -87.198244 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 7.754 (S_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: 1.285714 Total energy: -162.244941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.244941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.913593 (E_RNA) where: Base-Base interactions energy: -101.683 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.366 local terms energy: -67.864023 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -123.847041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.482727 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -33.436 Base-Backbone interact. energy: -0.268 local terms energy: -65.936532 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -0.519 Dist. restrs. and SS energy: 15.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -326.401272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.401272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.904927 (E_RNA) where: Base-Base interactions energy: -228.642 where: short stacking energy: -91.969 Base-Backbone interact. energy: -0.310 local terms energy: -104.953443 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -289.971820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.971820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.549840 (E_RNA) where: Base-Base interactions energy: -201.466 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.649 local terms energy: -94.434646 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 6.578 (S_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: 161 Temperature: 1.028571 Total energy: -277.088203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.124605 (E_RNA) where: Base-Base interactions energy: -194.106 where: short stacking energy: -77.411 Base-Backbone interact. energy: -0.152 local terms energy: -93.866398 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 11.036 (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: 2 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -270.473635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.473635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.770673 (E_RNA) where: Base-Base interactions energy: -201.639 where: short stacking energy: -86.039 Base-Backbone interact. energy: 0.041 local terms energy: -79.172753 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 10.297 (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: 1 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -248.268484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.268484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.076559 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -73.164 Base-Backbone interact. energy: -0.448 local terms energy: -85.522286 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 15.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -261.484634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.484634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.660635 (E_RNA) where: Base-Base interactions energy: -188.075 where: short stacking energy: -70.934 Base-Backbone interact. energy: -1.161 local terms energy: -85.424496 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 13.176 (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: 8 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -159.052985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.052985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.474198 (E_RNA) where: Base-Base interactions energy: -90.863 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.293 local terms energy: -76.318904 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -129.908682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.908682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.960567 (E_RNA) where: Base-Base interactions energy: -76.641 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.359 local terms energy: -63.961049 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -333.909474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.909474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903712 (E_RNA) where: Base-Base interactions energy: -238.415 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.781 local terms energy: -101.707348 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 6.994 (S_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: 162 Temperature: 0.964286 Total energy: -297.222060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.222060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.555692 (E_RNA) where: Base-Base interactions energy: -211.587 where: short stacking energy: -86.315 Base-Backbone interact. energy: -0.632 local terms energy: -91.336302 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 6.334 (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: 2 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -283.502926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.502926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.188868 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.062 local terms energy: -91.612346 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 8.686 (S_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: 162 Temperature: 1.092857 Total energy: -255.109305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.087767 (E_RNA) where: Base-Base interactions energy: -184.712 where: short stacking energy: -67.879 Base-Backbone interact. energy: -1.118 local terms energy: -79.257332 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -264.482354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.890603 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.363 local terms energy: -74.595386 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -9.654 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 12.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -248.026965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.026965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.461073 (E_RNA) where: Base-Base interactions energy: -169.955 where: short stacking energy: -67.592 Base-Backbone interact. energy: 1.272 local terms energy: -89.778239 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -133.019331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.019331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.840538 (E_RNA) where: Base-Base interactions energy: -84.755 where: short stacking energy: -26.787 Base-Backbone interact. energy: -0.257 local terms energy: -55.829184 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -164.862006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.862006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.944876 (E_RNA) where: Base-Base interactions energy: -108.501 where: short stacking energy: -39.894 Base-Backbone interact. energy: -1.392 local terms energy: -61.051836 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -5.570 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 6.083 (S_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: 163 Temperature: 0.900000 Total energy: -337.116210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.645931 (E_RNA) where: Base-Base interactions energy: -244.259 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.959 local terms energy: -98.427054 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -308.802286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.802286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.891059 (E_RNA) where: Base-Base interactions energy: -208.148 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.014 local terms energy: -105.729286 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -292.163251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.163251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.594672 (E_RNA) where: Base-Base interactions energy: -205.458 where: short stacking energy: -87.864 Base-Backbone interact. energy: -0.106 local terms energy: -95.030060 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 8.431 (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: 4 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -272.609945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.609945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.073526 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -83.803 Base-Backbone interact. energy: -0.331 local terms energy: -89.516425 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 10.464 (S_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: 163 Temperature: 1.157143 Total energy: -246.698615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.698615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457123 (E_RNA) where: Base-Base interactions energy: -176.856 where: short stacking energy: -67.483 Base-Backbone interact. energy: -1.209 local terms energy: -78.391819 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -237.676168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.676168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.241453 (E_RNA) where: Base-Base interactions energy: -175.742 where: short stacking energy: -69.241 Base-Backbone interact. energy: -0.102 local terms energy: -75.397812 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 13.565 (S_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: 163 Temperature: 1.285714 Total energy: -146.108099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.108099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.282464 (E_RNA) where: Base-Base interactions energy: -99.934 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.361 local terms energy: -62.987371 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 17.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -140.629140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.629140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.022972 (E_RNA) where: Base-Base interactions energy: -90.068 where: short stacking energy: -38.382 Base-Backbone interact. energy: -0.991 local terms energy: -53.963412 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -316.835679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.835679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.245130 (E_RNA) where: Base-Base interactions energy: -227.187 where: short stacking energy: -95.771 Base-Backbone interact. energy: -0.040 local terms energy: -96.017890 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 6.409 (S_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: 164 Temperature: 0.964286 Total energy: -324.926546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.926546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.829697 (E_RNA) where: Base-Base interactions energy: -226.041 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.467 local terms energy: -105.321207 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 6.903 (S_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: 1.028571 Total energy: -280.717964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.717964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.267016 (E_RNA) where: Base-Base interactions energy: -201.871 where: short stacking energy: -77.085 Base-Backbone interact. energy: -0.594 local terms energy: -88.801717 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 10.549 (S_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: 164 Temperature: 1.092857 Total energy: -271.980927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.980927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.421527 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.251 local terms energy: -92.221062 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 8.441 (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: 3 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -226.807894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.205236 (E_RNA) where: Base-Base interactions energy: -161.248 where: short stacking energy: -59.738 Base-Backbone interact. energy: -0.132 local terms energy: -75.825473 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -238.782118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.782118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.719776 (E_RNA) where: Base-Base interactions energy: -159.760 where: short stacking energy: -72.147 Base-Backbone interact. energy: -0.009 local terms energy: -88.950470 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -159.311652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.311652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.576654 (E_RNA) where: Base-Base interactions energy: -105.091 where: short stacking energy: -47.329 Base-Backbone interact. energy: 0.581 local terms energy: -61.067550 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 6.265 (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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -160.091162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.091162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.929750 (E_RNA) where: Base-Base interactions energy: -110.771 where: short stacking energy: -42.767 Base-Backbone interact. energy: -1.015 local terms energy: -57.143252 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -312.196360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.196360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.992567 (E_RNA) where: Base-Base interactions energy: -219.044 where: short stacking energy: -82.080 Base-Backbone interact. energy: -0.317 local terms energy: -100.631477 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 7.796 (S_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: 0.964286 Total energy: -283.517591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.067704 (E_RNA) where: Base-Base interactions energy: -204.662 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.474 local terms energy: -85.931765 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 7.550 (S_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: 165 Temperature: 1.028571 Total energy: -311.008516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.008516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.533223 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -93.695 Base-Backbone interact. energy: -0.765 local terms energy: -99.400689 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -265.527068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.527068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.440062 (E_RNA) where: Base-Base interactions energy: -186.859 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.399 local terms energy: -86.182728 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 7.913 (S_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: 165 Temperature: 1.157143 Total energy: -220.715786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.715786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.039656 (E_RNA) where: Base-Base interactions energy: -157.858 where: short stacking energy: -63.869 Base-Backbone interact. energy: -0.315 local terms energy: -71.866253 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -9.121 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -243.412359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.412359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.817548 (E_RNA) where: Base-Base interactions energy: -163.554 where: short stacking energy: -65.185 Base-Backbone interact. energy: 0.463 local terms energy: -91.726827 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 11.405 (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: 8 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -154.252245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.252245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.372477 (E_RNA) where: Base-Base interactions energy: -103.903 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.515 local terms energy: -56.955197 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 7.120 (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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -146.387950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.387950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.837727 (E_RNA) where: Base-Base interactions energy: -93.765 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.163 local terms energy: -62.909896 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 10.450 (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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -317.036221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.036221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.949150 (E_RNA) where: Base-Base interactions energy: -221.960 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.100 local terms energy: -102.889085 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 7.913 (S_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: 166 Temperature: 0.964286 Total energy: -280.685891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.685891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.188820 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.560 local terms energy: -90.100728 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -294.256902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.256902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.587233 (E_RNA) where: Base-Base interactions energy: -213.206 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.978 local terms energy: -88.403104 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -260.799811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.799811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.055085 (E_RNA) where: Base-Base interactions energy: -184.059 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.655 local terms energy: -83.341398 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -253.320362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.320362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.707119 (E_RNA) where: Base-Base interactions energy: -177.579 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.216 local terms energy: -86.912047 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 11.387 (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: 166 Temperature: 1.221429 Total energy: -236.973791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.973791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.609165 (E_RNA) where: Base-Base interactions energy: -164.014 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.386 local terms energy: -83.209540 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 10.635 (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: 5 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -130.801691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.923735 (E_RNA) where: Base-Base interactions energy: -87.048 where: short stacking energy: -36.621 Base-Backbone interact. energy: -0.771 local terms energy: -59.104804 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 16.122 (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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -146.817355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.817355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.723785 (E_RNA) where: Base-Base interactions energy: -95.573 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.485 local terms energy: -58.665780 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -316.197009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.197009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.591679 (E_RNA) where: Base-Base interactions energy: -234.010 where: short stacking energy: -93.129 Base-Backbone interact. energy: 0.248 local terms energy: -90.829618 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -300.998116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.998116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.614007 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -84.866 Base-Backbone interact. energy: 0.503 local terms energy: -91.315627 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 8.616 (S_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: 167 Temperature: 1.028571 Total energy: -271.492327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.492327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544310 (E_RNA) where: Base-Base interactions energy: -193.679 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.480 local terms energy: -87.385367 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -274.066797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.066797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.788762 (E_RNA) where: Base-Base interactions energy: -204.853 where: short stacking energy: -85.831 Base-Backbone interact. energy: 0.233 local terms energy: -79.168296 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 9.722 (S_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: 167 Temperature: 1.157143 Total energy: -248.999848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.999848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.135812 (E_RNA) where: Base-Base interactions energy: -168.318 where: short stacking energy: -71.221 Base-Backbone interact. energy: -0.269 local terms energy: -88.549357 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -244.320530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.320530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.421502 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.421 local terms energy: -77.933031 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -135.192143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.192143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.933637 (E_RNA) where: Base-Base interactions energy: -92.396 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.378 local terms energy: -57.159676 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -2.869 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 14.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -149.457855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.457855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852878 (E_RNA) where: Base-Base interactions energy: -109.824 where: short stacking energy: -48.222 Base-Backbone interact. energy: -0.499 local terms energy: -51.529933 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -1.525 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -319.639398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.639398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173097 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -92.221 Base-Backbone interact. energy: 0.609 local terms energy: -102.836609 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -315.849201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.849201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518000 (E_RNA) where: Base-Base interactions energy: -219.098 where: short stacking energy: -95.465 Base-Backbone interact. energy: 0.250 local terms energy: -107.669964 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 10.669 (S_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: 168 Temperature: 1.028571 Total energy: -278.685265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.128749 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.501 local terms energy: -80.571744 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -273.474684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.474684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.978478 (E_RNA) where: Base-Base interactions energy: -196.203 where: short stacking energy: -85.432 Base-Backbone interact. energy: -0.456 local terms energy: -86.319100 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -248.915393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.915393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.577760 (E_RNA) where: Base-Base interactions energy: -180.265 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.561 local terms energy: -80.751092 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 12.662 (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: 1 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -230.369989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.369989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870863 (E_RNA) where: Base-Base interactions energy: -164.902 where: short stacking energy: -66.292 Base-Backbone interact. energy: 0.647 local terms energy: -77.616240 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -150.627298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.627298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.708102 (E_RNA) where: Base-Base interactions energy: -98.694 where: short stacking energy: -40.796 Base-Backbone interact. energy: -0.771 local terms energy: -62.243450 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -1.528 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -129.840131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.840131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.206410 (E_RNA) where: Base-Base interactions energy: -81.890 where: short stacking energy: -30.775 Base-Backbone interact. energy: -0.840 local terms energy: -59.476160 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -305.106946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.106946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.800413 (E_RNA) where: Base-Base interactions energy: -209.240 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.128 local terms energy: -102.432553 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 6.693 (S_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: 169 Temperature: 0.964286 Total energy: -290.328372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.328372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.790600 (E_RNA) where: Base-Base interactions energy: -213.606 where: short stacking energy: -78.463 Base-Backbone interact. energy: -0.834 local terms energy: -86.350942 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 10.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -296.179122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.179122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.171432 (E_RNA) where: Base-Base interactions energy: -205.731 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.601 local terms energy: -99.839298 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 9.992 (S_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: 169 Temperature: 1.092857 Total energy: -257.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.490381 (E_RNA) where: Base-Base interactions energy: -188.154 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.560 local terms energy: -75.777024 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 7.193 (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: 3 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -229.161111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.161111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.021554 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -58.592 Base-Backbone interact. energy: 2.371 local terms energy: -79.091849 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 10.860 (S_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: 169 Temperature: 1.221429 Total energy: -237.103617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.103617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.043564 (E_RNA) where: Base-Base interactions energy: -166.627 where: short stacking energy: -70.277 Base-Backbone interact. energy: 0.338 local terms energy: -79.754373 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 8.940 (S_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: 169 Temperature: 1.285714 Total energy: -142.313835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.313835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.976636 (E_RNA) where: Base-Base interactions energy: -87.658 where: short stacking energy: -27.407 Base-Backbone interact. energy: -0.409 local terms energy: -60.909392 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -142.096754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.096754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.549289 (E_RNA) where: Base-Base interactions energy: -95.708 where: short stacking energy: -40.261 Base-Backbone interact. energy: 2.011 local terms energy: -54.852003 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 6.453 (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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -318.491535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.267900 (E_RNA) where: Base-Base interactions energy: -222.289 where: short stacking energy: -88.585 Base-Backbone interact. energy: -1.095 local terms energy: -100.883997 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 5.776 (S_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: 170 Temperature: 0.964286 Total energy: -292.319376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.319376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.446186 (E_RNA) where: Base-Base interactions energy: -214.160 where: short stacking energy: -77.843 Base-Backbone interact. energy: 0.497 local terms energy: -87.782898 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -305.918328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.956777 (E_RNA) where: Base-Base interactions energy: -218.656 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.519 local terms energy: -96.781639 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 10.038 (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: 4 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -261.710381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.710381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.875606 (E_RNA) where: Base-Base interactions energy: -178.808 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.425 local terms energy: -92.642858 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 10.165 (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: 3 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -264.270644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.270644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.576476 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -73.064 Base-Backbone interact. energy: -1.025 local terms energy: -92.491630 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 6.306 (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: 1 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -248.001003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.037883 (E_RNA) where: Base-Base interactions energy: -175.235 where: short stacking energy: -70.045 Base-Backbone interact. energy: -0.130 local terms energy: -84.672991 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 12.037 (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: 5 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -156.772054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.772054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.534060 (E_RNA) where: Base-Base interactions energy: -104.910 where: short stacking energy: -37.476 Base-Backbone interact. energy: 0.207 local terms energy: -58.831281 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -99.219096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.219096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.741645 (E_RNA) where: Base-Base interactions energy: -59.048 where: short stacking energy: -24.074 Base-Backbone interact. energy: -0.479 local terms energy: -50.214605 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: 5.524 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -319.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.142598 (E_RNA) where: Base-Base interactions energy: -223.444 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.569 local terms energy: -103.129954 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 7.487 (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: 171 Temperature: 0.964286 Total energy: -299.425791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.425791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.806014 (E_RNA) where: Base-Base interactions energy: -217.233 where: short stacking energy: -81.091 Base-Backbone interact. energy: -2.155 local terms energy: -89.418676 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -271.756884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.756884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.268849 (E_RNA) where: Base-Base interactions energy: -210.724 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.224 local terms energy: -73.321571 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 12.512 (S_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: 171 Temperature: 1.092857 Total energy: -276.231596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.231596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.311476 (E_RNA) where: Base-Base interactions energy: -208.413 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.613 local terms energy: -77.285402 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -254.323116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.323116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.289535 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -78.326 Base-Backbone interact. energy: -0.617 local terms energy: -81.168203 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -236.992634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.992634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.254139 (E_RNA) where: Base-Base interactions energy: -182.171 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.695 local terms energy: -61.388111 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -152.558882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.558882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.379722 (E_RNA) where: Base-Base interactions energy: -98.288 where: short stacking energy: -35.683 Base-Backbone interact. energy: -0.096 local terms energy: -60.995225 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -138.920288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.920288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.673650 (E_RNA) where: Base-Base interactions energy: -92.382 where: short stacking energy: -33.701 Base-Backbone interact. energy: 2.038 local terms energy: -59.329705 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -3.404 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 10.753 (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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -322.353255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.353255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.790210 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.634 local terms energy: -99.831473 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 8.437 (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: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -310.625298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.625298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.369406 (E_RNA) where: Base-Base interactions energy: -221.145 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.305 local terms energy: -98.919847 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -296.992462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.992462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.023576 (E_RNA) where: Base-Base interactions energy: -219.292 where: short stacking energy: -85.123 Base-Backbone interact. energy: -0.881 local terms energy: -83.850403 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 7.031 (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: 2 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -270.155435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.155435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.781968 (E_RNA) where: Base-Base interactions energy: -195.678 where: short stacking energy: -72.757 Base-Backbone interact. energy: 0.409 local terms energy: -83.513196 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 8.627 (S_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: 172 Temperature: 1.157143 Total energy: -255.112295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.112295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.021031 (E_RNA) where: Base-Base interactions energy: -188.208 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.778 local terms energy: -76.035154 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -231.383440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.383440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.841751 (E_RNA) where: Base-Base interactions energy: -164.019 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.460 local terms energy: -81.363098 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 14.458 (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: 172 Temperature: 1.285714 Total energy: -153.083926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.083926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.317427 (E_RNA) where: Base-Base interactions energy: -91.882 where: short stacking energy: -30.489 Base-Backbone interact. energy: -0.631 local terms energy: -68.804380 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 8.234 (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: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -137.601269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.601269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.134385 (E_RNA) where: Base-Base interactions energy: -88.971 where: short stacking energy: -34.517 Base-Backbone interact. energy: 0.598 local terms energy: -53.761632 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -320.579798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.579798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.512265 (E_RNA) where: Base-Base interactions energy: -228.330 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.440 local terms energy: -99.741532 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 7.932 (S_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: 173 Temperature: 0.964286 Total energy: -300.326099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.326099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.218475 (E_RNA) where: Base-Base interactions energy: -219.999 where: short stacking energy: -82.022 Base-Backbone interact. energy: -1.306 local terms energy: -87.913230 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 8.892 (S_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: 173 Temperature: 1.028571 Total energy: -288.803255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.803255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968534 (E_RNA) where: Base-Base interactions energy: -210.712 where: short stacking energy: -81.451 Base-Backbone interact. energy: 0.108 local terms energy: -89.365220 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -270.883360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.883360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.146743 (E_RNA) where: Base-Base interactions energy: -197.156 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.834 local terms energy: -82.156700 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -251.375571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.375571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.609075 (E_RNA) where: Base-Base interactions energy: -183.531 where: short stacking energy: -78.931 Base-Backbone interact. energy: 2.179 local terms energy: -81.257104 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 11.234 (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: 5 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -173.031270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.031270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.519609 (E_RNA) where: Base-Base interactions energy: -111.154 where: short stacking energy: -45.786 Base-Backbone interact. energy: -0.445 local terms energy: -66.921459 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -210.352658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.352658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.496897 (E_RNA) where: Base-Base interactions energy: -146.341 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.443 local terms energy: -73.713267 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -131.260073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.260073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.275832 (E_RNA) where: Base-Base interactions energy: -80.619 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.609 local terms energy: -59.048069 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -317.578072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.578072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.219348 (E_RNA) where: Base-Base interactions energy: -220.044 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.775 local terms energy: -105.400408 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 8.641 (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: 174 Temperature: 0.964286 Total energy: -314.359079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.359079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.734848 (E_RNA) where: Base-Base interactions energy: -222.901 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.027 local terms energy: -100.807125 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 9.376 (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: 3 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -294.585001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.585001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.840570 (E_RNA) where: Base-Base interactions energy: -220.108 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.710 local terms energy: -84.021935 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -263.799097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.477798 (E_RNA) where: Base-Base interactions energy: -193.807 where: short stacking energy: -80.580 Base-Backbone interact. energy: 0.134 local terms energy: -80.803948 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 10.679 (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: 2 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -240.909686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.909686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.130331 (E_RNA) where: Base-Base interactions energy: -178.855 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.329 local terms energy: -73.946278 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 12.221 (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: 174 Temperature: 1.221429 Total energy: -169.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.036348 (E_RNA) where: Base-Base interactions energy: -113.475 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.475 local terms energy: -62.086817 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -2.007 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -233.985924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.985924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.708720 (E_RNA) where: Base-Base interactions energy: -158.668 where: short stacking energy: -70.841 Base-Backbone interact. energy: -0.480 local terms energy: -89.560773 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 14.723 (S_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: 174 Temperature: 1.350000 Total energy: -110.918509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.918509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.137468 (E_RNA) where: Base-Base interactions energy: -51.574 where: short stacking energy: -23.596 Base-Backbone interact. energy: -0.552 local terms energy: -65.011960 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 6.219 (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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -307.644674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.644674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.390518 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -88.150 Base-Backbone interact. energy: 0.248 local terms energy: -103.999493 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 10.746 (S_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: 175 Temperature: 0.964286 Total energy: -305.985915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.985915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.090179 (E_RNA) where: Base-Base interactions energy: -221.250 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.050 local terms energy: -93.789558 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 9.104 (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: 175 Temperature: 1.028571 Total energy: -276.124078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.124078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.775455 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.961 local terms energy: -88.862382 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 8.651 (S_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: 175 Temperature: 1.092857 Total energy: -268.845826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.845826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.504877 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.968 local terms energy: -78.558179 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 8.659 (S_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: 175 Temperature: 1.157143 Total energy: -251.292268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.292268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.608682 (E_RNA) where: Base-Base interactions energy: -170.185 where: short stacking energy: -58.757 Base-Backbone interact. energy: -0.366 local terms energy: -92.057474 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -226.917571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.917571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.876070 (E_RNA) where: Base-Base interactions energy: -161.845 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.051 local terms energy: -76.980717 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 11.958 (S_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: 175 Temperature: 1.285714 Total energy: -161.940570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.940570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.331540 (E_RNA) where: Base-Base interactions energy: -105.174 where: short stacking energy: -52.097 Base-Backbone interact. energy: 0.523 local terms energy: -62.680272 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -83.002593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.002593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.599198 (E_RNA) where: Base-Base interactions energy: -42.891 where: short stacking energy: -20.403 Base-Backbone interact. energy: 0.214 local terms energy: -49.921852 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -5.306 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -300.190689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.190689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.415325 (E_RNA) where: Base-Base interactions energy: -205.210 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.400 local terms energy: -102.805496 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 8.225 (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: 176 Temperature: 0.964286 Total energy: -283.609971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.609971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175247 (E_RNA) where: Base-Base interactions energy: -206.368 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.174 local terms energy: -85.632628 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 8.565 (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: 3 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -278.323941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.323941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.780443 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -75.146 Base-Backbone interact. energy: 1.167 local terms energy: -83.924296 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 11.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -261.847486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.847486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.887054 (E_RNA) where: Base-Base interactions energy: -180.333 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.116 local terms energy: -91.438491 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 10.040 (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: 2 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -258.542266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.542266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.273147 (E_RNA) where: Base-Base interactions energy: -186.501 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.546 local terms energy: -85.226173 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 13.731 (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: 1 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -229.200306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.200306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.133345 (E_RNA) where: Base-Base interactions energy: -161.864 where: short stacking energy: -72.305 Base-Backbone interact. energy: 0.335 local terms energy: -76.604750 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -130.451953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.451953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.985282 (E_RNA) where: Base-Base interactions energy: -75.435 where: short stacking energy: -30.555 Base-Backbone interact. energy: -1.618 local terms energy: -61.932100 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 8.533 (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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -161.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.502674 (E_RNA) where: Base-Base interactions energy: -112.793 where: short stacking energy: -39.783 Base-Backbone interact. energy: -0.495 local terms energy: -56.215034 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: 5.065 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -309.682995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.682995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578682 (E_RNA) where: Base-Base interactions energy: -220.846 where: short stacking energy: -80.244 Base-Backbone interact. energy: -1.697 local terms energy: -96.035923 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 8.896 (S_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: 177 Temperature: 0.964286 Total energy: -292.982928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.982928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.946578 (E_RNA) where: Base-Base interactions energy: -211.565 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.013 local terms energy: -90.368854 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -280.734293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.734293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.448699 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -78.964 Base-Backbone interact. energy: 1.091 local terms energy: -76.794956 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 10.714 (S_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: 177 Temperature: 1.092857 Total energy: -243.238291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.238291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.283045 (E_RNA) where: Base-Base interactions energy: -185.811 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.638 local terms energy: -74.834875 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 18.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -241.559155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.559155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.143487 (E_RNA) where: Base-Base interactions energy: -176.645 where: short stacking energy: -61.154 Base-Backbone interact. energy: 0.052 local terms energy: -74.550038 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -239.097378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.097378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.130390 (E_RNA) where: Base-Base interactions energy: -160.060 where: short stacking energy: -69.502 Base-Backbone interact. energy: -0.270 local terms energy: -91.799894 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 13.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -132.601599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.601599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.833994 (E_RNA) where: Base-Base interactions energy: -88.849 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.146 local terms energy: -47.838586 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -0.268 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 4.232 (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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -155.177917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.177917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.910439 (E_RNA) where: Base-Base interactions energy: -105.086 where: short stacking energy: -40.843 Base-Backbone interact. energy: -0.749 local terms energy: -58.075300 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -9.505 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 8.733 (S_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: 178 Temperature: 0.900000 Total energy: -301.541987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.541987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000504 (E_RNA) where: Base-Base interactions energy: -218.254 where: short stacking energy: -89.982 Base-Backbone interact. energy: 0.990 local terms energy: -91.735796 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -299.300751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.300751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.436419 (E_RNA) where: Base-Base interactions energy: -212.916 where: short stacking energy: -81.742 Base-Backbone interact. energy: -1.366 local terms energy: -93.154771 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -275.520382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.520382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.087287 (E_RNA) where: Base-Base interactions energy: -206.595 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.172 local terms energy: -80.320352 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -251.550422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.550422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.578495 (E_RNA) where: Base-Base interactions energy: -180.792 where: short stacking energy: -68.163 Base-Backbone interact. energy: -0.324 local terms energy: -84.462749 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -215.334806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.102118 (E_RNA) where: Base-Base interactions energy: -148.243 where: short stacking energy: -58.226 Base-Backbone interact. energy: 0.312 local terms energy: -79.170420 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 11.767 (S_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: 1.221429 Total energy: -253.389636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.389636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.984691 (E_RNA) where: Base-Base interactions energy: -188.128 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.616 local terms energy: -77.240086 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -150.168074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.168074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.937638 (E_RNA) where: Base-Base interactions energy: -94.987 where: short stacking energy: -43.976 Base-Backbone interact. energy: -1.543 local terms energy: -59.407253 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 5.770 (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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -121.681343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.681343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.474711 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -36.648 Base-Backbone interact. energy: -0.986 local terms energy: -62.180044 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 8.793 (S_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: 179 Temperature: 0.900000 Total energy: -299.228814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.615357 (E_RNA) where: Base-Base interactions energy: -215.699 where: short stacking energy: -87.739 Base-Backbone interact. energy: -0.203 local terms energy: -91.713112 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -282.343505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.343505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.961767 (E_RNA) where: Base-Base interactions energy: -195.568 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.394 local terms energy: -96.999177 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 10.618 (S_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: 179 Temperature: 1.028571 Total energy: -279.929363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.929363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.761661 (E_RNA) where: Base-Base interactions energy: -206.723 where: short stacking energy: -80.687 Base-Backbone interact. energy: 0.895 local terms energy: -83.933498 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 9.832 (S_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: 179 Temperature: 1.092857 Total energy: -232.760121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.760121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.929722 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -62.180 Base-Backbone interact. energy: -1.104 local terms energy: -84.796760 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 13.170 (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: 179 Temperature: 1.157143 Total energy: -250.023532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.023532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.755582 (E_RNA) where: Base-Base interactions energy: -181.536 where: short stacking energy: -69.869 Base-Backbone interact. energy: -0.239 local terms energy: -76.980416 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -239.192956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.192956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.891833 (E_RNA) where: Base-Base interactions energy: -176.113 where: short stacking energy: -65.497 Base-Backbone interact. energy: 3.219 local terms energy: -78.997934 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 12.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -163.773067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.773067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.500992 (E_RNA) where: Base-Base interactions energy: -101.419 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.932 local terms energy: -67.150039 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -129.038265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.038265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.392929 (E_RNA) where: Base-Base interactions energy: -74.532 where: short stacking energy: -37.302 Base-Backbone interact. energy: -0.461 local terms energy: -59.399745 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -307.389302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.389302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.873015 (E_RNA) where: Base-Base interactions energy: -218.934 where: short stacking energy: -88.845 Base-Backbone interact. energy: 0.823 local terms energy: -98.762370 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -289.569389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.569389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.342457 (E_RNA) where: Base-Base interactions energy: -203.430 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.964 local terms energy: -94.949201 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 9.773 (S_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: 180 Temperature: 1.028571 Total energy: -286.099116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.099116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.520988 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -81.120 Base-Backbone interact. energy: -1.426 local terms energy: -86.592318 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -242.573781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.573781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.592402 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -69.975 Base-Backbone interact. energy: -0.323 local terms energy: -93.627149 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 11.019 (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: 2 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -255.109799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.388934 (E_RNA) where: Base-Base interactions energy: -185.442 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.276 local terms energy: -78.671602 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -228.962104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.326023 (E_RNA) where: Base-Base interactions energy: -160.204 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.498 local terms energy: -74.623661 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -162.250677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.250677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.002762 (E_RNA) where: Base-Base interactions energy: -107.451 where: short stacking energy: -42.781 Base-Backbone interact. energy: 0.835 local terms energy: -63.386999 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 7.752 (S_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: 180 Temperature: 1.350000 Total energy: -122.339332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.339332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.478197 (E_RNA) where: Base-Base interactions energy: -80.869 where: short stacking energy: -38.133 Base-Backbone interact. energy: -1.382 local terms energy: -56.227170 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 16.139 (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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -306.935785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.935785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.035845 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.128 local terms energy: -101.926376 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -286.339607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.339607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.852001 (E_RNA) where: Base-Base interactions energy: -205.679 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.676 local terms energy: -91.497092 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -275.007873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.222234 (E_RNA) where: Base-Base interactions energy: -207.095 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.860 local terms energy: -78.267852 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -257.005152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.005152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.006067 (E_RNA) where: Base-Base interactions energy: -177.477 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.702 local terms energy: -89.827533 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -226.480179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.480179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.747878 (E_RNA) where: Base-Base interactions energy: -159.073 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.101 local terms energy: -78.573714 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 11.268 (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: 4 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -233.368317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.368317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.702370 (E_RNA) where: Base-Base interactions energy: -173.984 where: short stacking energy: -67.244 Base-Backbone interact. energy: 1.479 local terms energy: -70.197013 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -152.013046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.013046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.225617 (E_RNA) where: Base-Base interactions energy: -82.934 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.302 local terms energy: -75.989699 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -136.075498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.075498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.506018 (E_RNA) where: Base-Base interactions energy: -82.542 where: short stacking energy: -23.353 Base-Backbone interact. energy: -0.649 local terms energy: -57.315213 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -312.107246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.107246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.575072 (E_RNA) where: Base-Base interactions energy: -223.629 where: short stacking energy: -92.066 Base-Backbone interact. energy: -0.270 local terms energy: -96.677051 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 8.468 (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: 3 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -286.777435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.777435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.359829 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -83.207 Base-Backbone interact. energy: -0.667 local terms energy: -76.396770 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -266.207975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.207975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.308595 (E_RNA) where: Base-Base interactions energy: -186.058 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.353 local terms energy: -86.897746 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 7.101 (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: 7 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -262.881202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.881202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.752078 (E_RNA) where: Base-Base interactions energy: -186.508 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.489 local terms energy: -90.754906 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 14.871 (S_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: 1.157143 Total energy: -246.850711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.850711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.687253 (E_RNA) where: Base-Base interactions energy: -174.605 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.542 local terms energy: -84.539707 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 12.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -215.789674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.789674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.932268 (E_RNA) where: Base-Base interactions energy: -147.515 where: short stacking energy: -55.136 Base-Backbone interact. energy: -0.538 local terms energy: -77.878709 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 10.143 (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: 8 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -135.401515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.401515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.260925 (E_RNA) where: Base-Base interactions energy: -77.463 where: short stacking energy: -28.683 Base-Backbone interact. energy: 0.468 local terms energy: -65.265311 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -135.508010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.508010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.337547 (E_RNA) where: Base-Base interactions energy: -89.361 where: short stacking energy: -46.511 Base-Backbone interact. energy: -0.293 local terms energy: -55.683092 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: 3.288 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 9.830 (S_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: -303.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.554991 (E_RNA) where: Base-Base interactions energy: -211.576 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.052 local terms energy: -98.927043 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -291.722126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.684649 (E_RNA) where: Base-Base interactions energy: -211.742 where: short stacking energy: -80.673 Base-Backbone interact. energy: 0.357 local terms energy: -91.299420 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -270.102822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.102822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.534180 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -70.307 Base-Backbone interact. energy: 0.404 local terms energy: -93.556930 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 10.431 (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: 7 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -246.276846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.276846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.067771 (E_RNA) where: Base-Base interactions energy: -174.202 where: short stacking energy: -70.434 Base-Backbone interact. energy: 0.646 local terms energy: -85.511491 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 12.791 (S_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: 1.157143 Total energy: -243.034323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.034323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.662078 (E_RNA) where: Base-Base interactions energy: -180.816 where: short stacking energy: -64.310 Base-Backbone interact. energy: -0.790 local terms energy: -78.055700 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 16.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -216.668371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.668371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.263318 (E_RNA) where: Base-Base interactions energy: -160.098 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.051 local terms energy: -72.114284 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 15.595 (S_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: 183 Temperature: 1.285714 Total energy: -155.121592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.121592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.647617 (E_RNA) where: Base-Base interactions energy: -93.251 where: short stacking energy: -39.506 Base-Backbone interact. energy: 0.413 local terms energy: -69.808911 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -137.744264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.744264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.128607 (E_RNA) where: Base-Base interactions energy: -84.461 where: short stacking energy: -38.457 Base-Backbone interact. energy: 0.319 local terms energy: -63.986480 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -313.447745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.447745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.584013 (E_RNA) where: Base-Base interactions energy: -225.614 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.627 local terms energy: -96.342429 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -284.052954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.052954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.533503 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.693 local terms energy: -81.084939 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -269.390097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.390097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.117524 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.378 local terms energy: -78.066345 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 9.727 (S_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: 184 Temperature: 1.092857 Total energy: -264.806366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.806366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.249781 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -76.449 Base-Backbone interact. energy: -0.782 local terms energy: -92.057167 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 9.443 (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: 1 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -218.495302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.495302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.519303 (E_RNA) where: Base-Base interactions energy: -146.769 where: short stacking energy: -59.537 Base-Backbone interact. energy: -0.484 local terms energy: -84.266667 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -252.283801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.283801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.979258 (E_RNA) where: Base-Base interactions energy: -194.485 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.048 local terms energy: -75.446552 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 17.695 (S_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: 184 Temperature: 1.285714 Total energy: -152.338955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.338955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.498486 (E_RNA) where: Base-Base interactions energy: -100.772 where: short stacking energy: -36.309 Base-Backbone interact. energy: -0.442 local terms energy: -58.284479 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -124.506933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.506933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.838556 (E_RNA) where: Base-Base interactions energy: -73.827 where: short stacking energy: -27.604 Base-Backbone interact. energy: -0.384 local terms energy: -57.626914 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: 5.596 Dist. restrs. and SS energy: 7.332 (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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -311.444936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.444936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.609122 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.405 local terms energy: -97.542667 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 9.164 (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: 3 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -296.975571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.975571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.255051 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -80.567 Base-Backbone interact. energy: -1.065 local terms energy: -90.991768 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -268.864443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.864443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.874013 (E_RNA) where: Base-Base interactions energy: -192.492 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.485 local terms energy: -83.896563 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -263.664067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.664067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.612135 (E_RNA) where: Base-Base interactions energy: -189.056 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.306 local terms energy: -85.250154 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -226.585676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.585676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.894881 (E_RNA) where: Base-Base interactions energy: -166.311 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.128 local terms energy: -72.456234 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 12.309 (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: 4 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -268.206533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.206533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.749280 (E_RNA) where: Base-Base interactions energy: -188.451 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.586 local terms energy: -87.712759 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -144.775778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.775778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.709315 (E_RNA) where: Base-Base interactions energy: -92.437 where: short stacking energy: -40.165 Base-Backbone interact. energy: -0.663 local terms energy: -59.608879 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -129.065956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.065956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.511532 (E_RNA) where: Base-Base interactions energy: -82.165 where: short stacking energy: -29.963 Base-Backbone interact. energy: 6.261 local terms energy: -57.607088 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -307.448369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.448369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.219049 (E_RNA) where: Base-Base interactions energy: -222.646 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.579 local terms energy: -92.993246 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -293.932767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.932767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.199752 (E_RNA) where: Base-Base interactions energy: -205.813 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.452 local terms energy: -97.934683 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -265.989012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.747734 (E_RNA) where: Base-Base interactions energy: -189.471 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.412 local terms energy: -89.864620 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 13.759 (S_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: 186 Temperature: 1.092857 Total energy: -252.858110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.858110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.232263 (E_RNA) where: Base-Base interactions energy: -175.254 where: short stacking energy: -68.788 Base-Backbone interact. energy: -0.467 local terms energy: -85.510800 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -272.377327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.377327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.020083 (E_RNA) where: Base-Base interactions energy: -194.897 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.192 local terms energy: -86.930833 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -214.433469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.433469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.428951 (E_RNA) where: Base-Base interactions energy: -136.788 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.772 local terms energy: -84.868451 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 7.995 (S_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: 186 Temperature: 1.285714 Total energy: -167.298614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.298614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.054984 (E_RNA) where: Base-Base interactions energy: -102.336 where: short stacking energy: -42.660 Base-Backbone interact. energy: -0.292 local terms energy: -68.427234 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -148.605269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.605269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.378333 (E_RNA) where: Base-Base interactions energy: -92.786 where: short stacking energy: -37.921 Base-Backbone interact. energy: 1.976 local terms energy: -62.568345 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -295.273532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.273532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.235477 (E_RNA) where: Base-Base interactions energy: -212.528 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.335 local terms energy: -90.372818 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 7.962 (S_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: 187 Temperature: 0.964286 Total energy: -301.776683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.776683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.608175 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -87.354 Base-Backbone interact. energy: -1.028 local terms energy: -88.774686 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -260.304861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.304861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.604492 (E_RNA) where: Base-Base interactions energy: -191.533 where: short stacking energy: -71.842 Base-Backbone interact. energy: -1.011 local terms energy: -80.060631 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -282.141218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.141218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.234686 (E_RNA) where: Base-Base interactions energy: -199.091 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.351 local terms energy: -90.792548 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 8.093 (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: 2 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -255.866105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.866105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.213552 (E_RNA) where: Base-Base interactions energy: -173.290 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.208 local terms energy: -89.715930 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 7.347 (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: 5 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -174.553014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.553014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.077774 (E_RNA) where: Base-Base interactions energy: -106.467 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.189 local terms energy: -73.421249 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 5.525 (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: 1 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -199.698110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.698110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.867377 (E_RNA) where: Base-Base interactions energy: -144.011 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.206 local terms energy: -64.650847 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -150.042675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.042675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.800763 (E_RNA) where: Base-Base interactions energy: -94.782 where: short stacking energy: -33.795 Base-Backbone interact. energy: -0.208 local terms energy: -56.810756 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -302.450019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.450019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.345199 (E_RNA) where: Base-Base interactions energy: -208.089 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.112 local terms energy: -102.144657 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 7.895 (S_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: 188 Temperature: 0.964286 Total energy: -283.366630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.366630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.609172 (E_RNA) where: Base-Base interactions energy: -196.947 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.447 local terms energy: -95.215160 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -278.975639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.975639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.522397 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.609 local terms energy: -89.152686 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -265.392539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.392539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.872109 (E_RNA) where: Base-Base interactions energy: -186.007 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.555 local terms energy: -94.310353 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 15.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -248.048835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.048835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.474154 (E_RNA) where: Base-Base interactions energy: -177.861 where: short stacking energy: -67.440 Base-Backbone interact. energy: -1.071 local terms energy: -78.542228 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -165.992254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.992254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.954159 (E_RNA) where: Base-Base interactions energy: -118.243 where: short stacking energy: -47.443 Base-Backbone interact. energy: 1.166 local terms energy: -53.877335 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -200.071235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.071235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911860 (E_RNA) where: Base-Base interactions energy: -143.668 where: short stacking energy: -55.340 Base-Backbone interact. energy: -0.385 local terms energy: -68.858893 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 12.841 (S_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: 188 Temperature: 1.350000 Total energy: -184.873473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.873473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.603553 (E_RNA) where: Base-Base interactions energy: -125.731 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.045 local terms energy: -65.827296 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -294.800718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.800718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.804979 (E_RNA) where: Base-Base interactions energy: -202.539 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.108 local terms energy: -98.158630 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -295.647829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.647829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.579972 (E_RNA) where: Base-Base interactions energy: -206.969 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.382 local terms energy: -95.229348 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -283.286817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.286817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777529 (E_RNA) where: Base-Base interactions energy: -204.770 where: short stacking energy: -82.155 Base-Backbone interact. energy: -0.536 local terms energy: -87.471612 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -250.210275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.210275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.873234 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.450 local terms energy: -86.023409 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -257.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.674374 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -73.431 Base-Backbone interact. energy: 0.498 local terms energy: -77.307632 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 11.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -213.392306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.392306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.210677 (E_RNA) where: Base-Base interactions energy: -147.086 where: short stacking energy: -60.845 Base-Backbone interact. energy: -1.766 local terms energy: -75.358438 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 10.818 (S_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: 189 Temperature: 1.285714 Total energy: -154.973188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.973188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.184644 (E_RNA) where: Base-Base interactions energy: -91.482 where: short stacking energy: -27.221 Base-Backbone interact. energy: 0.063 local terms energy: -70.765564 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -172.777418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.777418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.436989 (E_RNA) where: Base-Base interactions energy: -110.663 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.890 local terms energy: -65.883757 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -303.964115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.964115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.914297 (E_RNA) where: Base-Base interactions energy: -209.344 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.364 local terms energy: -101.206126 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 6.950 (S_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: 190 Temperature: 0.964286 Total energy: -297.818358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.818358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.817941 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.368 local terms energy: -88.667011 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -299.584687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.584687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.660571 (E_RNA) where: Base-Base interactions energy: -213.786 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.559 local terms energy: -97.315223 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 12.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -260.291700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.291700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.538542 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -79.185 Base-Backbone interact. energy: -0.354 local terms energy: -95.445680 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -252.026428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.026428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.162787 (E_RNA) where: Base-Base interactions energy: -175.665 where: short stacking energy: -73.604 Base-Backbone interact. energy: -0.057 local terms energy: -83.441158 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -194.815501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.815501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.517743 (E_RNA) where: Base-Base interactions energy: -135.993 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.354 local terms energy: -70.170146 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 11.702 (S_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: 190 Temperature: 1.285714 Total energy: -180.932756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.932756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.027913 (E_RNA) where: Base-Base interactions energy: -108.919 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.167 local terms energy: -73.942015 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -153.529271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.545016 (E_RNA) where: Base-Base interactions energy: -97.302 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.169 local terms energy: -62.074620 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -290.390643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.390643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.371423 (E_RNA) where: Base-Base interactions energy: -201.927 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.148 local terms energy: -94.296765 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -300.607334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.607334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.248728 (E_RNA) where: Base-Base interactions energy: -209.069 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.436 local terms energy: -99.743232 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -288.266243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.266243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.031106 (E_RNA) where: Base-Base interactions energy: -203.732 where: short stacking energy: -79.515 Base-Backbone interact. energy: 0.003 local terms energy: -92.302068 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -232.757515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.757515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.887378 (E_RNA) where: Base-Base interactions energy: -171.448 where: short stacking energy: -65.349 Base-Backbone interact. energy: 1.068 local terms energy: -72.506948 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 10.130 (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: 7 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -239.356551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.356551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.494715 (E_RNA) where: Base-Base interactions energy: -164.004 where: short stacking energy: -59.123 Base-Backbone interact. energy: -0.699 local terms energy: -81.791571 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 7.138 (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: 1 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -211.256544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.256544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.005266 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -64.533 Base-Backbone interact. energy: -1.013 local terms energy: -80.570079 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 10.749 (S_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: 191 Temperature: 1.285714 Total energy: -192.256578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.256578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.039475 (E_RNA) where: Base-Base interactions energy: -123.904 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.082 local terms energy: -70.052925 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 1.783 (S_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: 191 Temperature: 1.350000 Total energy: -141.430291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.430291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.862390 (E_RNA) where: Base-Base interactions energy: -88.825 where: short stacking energy: -40.895 Base-Backbone interact. energy: -1.033 local terms energy: -59.004720 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 7.432 (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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -295.390047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.390047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.957054 (E_RNA) where: Base-Base interactions energy: -215.867 where: short stacking energy: -86.961 Base-Backbone interact. energy: -0.445 local terms energy: -88.644916 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 9.567 (S_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: 192 Temperature: 0.964286 Total energy: -300.875045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.875045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.334585 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.422 local terms energy: -103.039089 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -278.667226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.582816 (E_RNA) where: Base-Base interactions energy: -195.519 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.648 local terms energy: -89.415663 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -252.398113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.398113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.099427 (E_RNA) where: Base-Base interactions energy: -173.363 where: short stacking energy: -70.449 Base-Backbone interact. energy: -0.215 local terms energy: -86.520687 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -252.140910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.140910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.599916 (E_RNA) where: Base-Base interactions energy: -174.745 where: short stacking energy: -76.590 Base-Backbone interact. energy: 0.850 local terms energy: -90.704255 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -211.850410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.850410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.179625 (E_RNA) where: Base-Base interactions energy: -143.682 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.349 local terms energy: -79.148073 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 11.329 (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: 8 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -180.332537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.332537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.466786 (E_RNA) where: Base-Base interactions energy: -113.964 where: short stacking energy: -54.408 Base-Backbone interact. energy: -0.383 local terms energy: -72.119159 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -136.792670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.364642 (E_RNA) where: Base-Base interactions energy: -80.693 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.318 local terms energy: -63.353116 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -300.996182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.996182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.227267 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.950 local terms energy: -90.910271 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 7.231 (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: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -295.216485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.216485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.881642 (E_RNA) where: Base-Base interactions energy: -207.700 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.046 local terms energy: -94.135945 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 6.665 (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: 4 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -277.302603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.302603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.321866 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.351 local terms energy: -88.313370 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 7.019 (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: 2 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -256.180182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.180182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.510979 (E_RNA) where: Base-Base interactions energy: -182.932 where: short stacking energy: -70.076 Base-Backbone interact. energy: 0.321 local terms energy: -78.900050 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -241.719191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.719191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.493668 (E_RNA) where: Base-Base interactions energy: -161.242 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.245 local terms energy: -88.006390 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 7.774 (S_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: 1.221429 Total energy: -205.173629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.173629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.263532 (E_RNA) where: Base-Base interactions energy: -146.258 where: short stacking energy: -58.671 Base-Backbone interact. energy: -0.469 local terms energy: -70.536366 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 12.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -186.268776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.268776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.435196 (E_RNA) where: Base-Base interactions energy: -128.178 where: short stacking energy: -58.375 Base-Backbone interact. energy: 2.155 local terms energy: -66.411847 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 6.166 (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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -147.939122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.939122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.583554 (E_RNA) where: Base-Base interactions energy: -107.580 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.250 local terms energy: -47.753720 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: 3.703 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -293.469655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.962674 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.569 local terms energy: -97.853008 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -285.076824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.076824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.420661 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -80.308 Base-Backbone interact. energy: -0.371 local terms energy: -89.906486 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 6.344 (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: 4 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -279.349583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.349583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.418832 (E_RNA) where: Base-Base interactions energy: -205.306 where: short stacking energy: -78.561 Base-Backbone interact. energy: 0.471 local terms energy: -82.583299 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 8.069 (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: 2 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -260.317889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.317889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.899838 (E_RNA) where: Base-Base interactions energy: -191.989 where: short stacking energy: -83.418 Base-Backbone interact. energy: 7.490 local terms energy: -82.400434 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 6.582 (S_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: 194 Temperature: 1.157143 Total energy: -246.157119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.157119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.707894 (E_RNA) where: Base-Base interactions energy: -170.322 where: short stacking energy: -61.074 Base-Backbone interact. energy: 1.344 local terms energy: -86.730434 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -213.113430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.113430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.517325 (E_RNA) where: Base-Base interactions energy: -139.009 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.349 local terms energy: -85.158609 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -149.860851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.860851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215297 (E_RNA) where: Base-Base interactions energy: -98.085 where: short stacking energy: -40.492 Base-Backbone interact. energy: -0.911 local terms energy: -63.218870 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -187.888525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.888525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958554 (E_RNA) where: Base-Base interactions energy: -118.031 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.153 local terms energy: -75.774706 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -296.746706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.746706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.367945 (E_RNA) where: Base-Base interactions energy: -211.570 where: short stacking energy: -75.864 Base-Backbone interact. energy: -0.150 local terms energy: -93.648133 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 8.621 (S_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: 0.964286 Total energy: -310.893910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.893910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.342383 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.523 local terms energy: -101.915191 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 8.448 (S_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: 195 Temperature: 1.028571 Total energy: -279.763784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.763784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.925578 (E_RNA) where: Base-Base interactions energy: -196.685 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.508 local terms energy: -90.732716 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 8.162 (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: 195 Temperature: 1.092857 Total energy: -255.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.460741 (E_RNA) where: Base-Base interactions energy: -172.784 where: short stacking energy: -68.615 Base-Backbone interact. energy: 1.486 local terms energy: -91.163115 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 6.867 (S_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: 195 Temperature: 1.157143 Total energy: -251.982581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.982581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.496659 (E_RNA) where: Base-Base interactions energy: -167.114 where: short stacking energy: -64.538 Base-Backbone interact. energy: -0.707 local terms energy: -97.676071 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 13.514 (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: 1 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -215.131378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.131378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.825670 (E_RNA) where: Base-Base interactions energy: -143.862 where: short stacking energy: -57.053 Base-Backbone interact. energy: -0.876 local terms energy: -81.087775 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -149.877693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.877693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.008348 (E_RNA) where: Base-Base interactions energy: -93.106 where: short stacking energy: -35.123 Base-Backbone interact. energy: -1.792 local terms energy: -67.110683 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 12.131 (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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -164.300230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.300230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.942176 (E_RNA) where: Base-Base interactions energy: -114.403 where: short stacking energy: -51.941 Base-Backbone interact. energy: 6.931 local terms energy: -58.470145 where: bonds (distance) C4'-P energy: -5.159 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -295.825181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.825181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.422736 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -80.126 Base-Backbone interact. energy: -1.932 local terms energy: -98.124212 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -298.456151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.456151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.436302 (E_RNA) where: Base-Base interactions energy: -217.213 where: short stacking energy: -89.649 Base-Backbone interact. energy: -0.946 local terms energy: -88.277734 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 7.980 (S_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: 196 Temperature: 1.028571 Total energy: -286.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.429261 (E_RNA) where: Base-Base interactions energy: -200.874 where: short stacking energy: -79.003 Base-Backbone interact. energy: -2.307 local terms energy: -91.248150 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -269.442760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.442760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.957242 (E_RNA) where: Base-Base interactions energy: -188.482 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.602 local terms energy: -85.873132 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -248.516747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.309860 (E_RNA) where: Base-Base interactions energy: -186.572 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.956 local terms energy: -68.782367 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -213.914884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.914884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.052729 (E_RNA) where: Base-Base interactions energy: -138.925 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.756 local terms energy: -83.371939 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 9.138 (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: 8 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -165.123364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.123364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.063417 (E_RNA) where: Base-Base interactions energy: -104.025 where: short stacking energy: -49.306 Base-Backbone interact. energy: 1.608 local terms energy: -66.646693 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -143.600099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.600099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.032079 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.980 local terms energy: -57.651538 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 8.432 (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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -301.299421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.299421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.012239 (E_RNA) where: Base-Base interactions energy: -205.246 where: short stacking energy: -76.477 Base-Backbone interact. energy: -0.521 local terms energy: -106.244733 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 10.713 (S_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: 197 Temperature: 0.964286 Total energy: -301.326674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.326674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.376768 (E_RNA) where: Base-Base interactions energy: -221.995 where: short stacking energy: -80.295 Base-Backbone interact. energy: 1.340 local terms energy: -88.722107 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 8.050 (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: 6 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -284.188698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.188698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.692298 (E_RNA) where: Base-Base interactions energy: -205.464 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.884 local terms energy: -85.344955 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -255.423705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.423705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.051594 (E_RNA) where: Base-Base interactions energy: -183.686 where: short stacking energy: -76.140 Base-Backbone interact. energy: -1.352 local terms energy: -81.013630 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 10.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -260.633849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.633849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.635669 (E_RNA) where: Base-Base interactions energy: -184.201 where: short stacking energy: -74.379 Base-Backbone interact. energy: -1.479 local terms energy: -83.955397 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 9.002 (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: 1 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -246.301421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.301421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.554745 (E_RNA) where: Base-Base interactions energy: -170.832 where: short stacking energy: -73.186 Base-Backbone interact. energy: -0.054 local terms energy: -83.668275 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -145.453543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.453543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.833978 (E_RNA) where: Base-Base interactions energy: -90.857 where: short stacking energy: -42.185 Base-Backbone interact. energy: 0.793 local terms energy: -60.770442 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -150.460279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.460279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.893461 (E_RNA) where: Base-Base interactions energy: -101.424 where: short stacking energy: -40.069 Base-Backbone interact. energy: -1.111 local terms energy: -61.358403 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 13.433 (S_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: -299.671458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.671458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.485502 (E_RNA) where: Base-Base interactions energy: -215.601 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.297 local terms energy: -94.587010 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 10.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -303.038005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.038005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.728918 (E_RNA) where: Base-Base interactions energy: -222.467 where: short stacking energy: -83.011 Base-Backbone interact. energy: -1.101 local terms energy: -90.160669 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 10.691 (S_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: 198 Temperature: 1.028571 Total energy: -297.292053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.292053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.862571 (E_RNA) where: Base-Base interactions energy: -214.498 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.027 local terms energy: -91.337185 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 8.571 (S_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: 198 Temperature: 1.092857 Total energy: -266.315734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.994311 (E_RNA) where: Base-Base interactions energy: -187.317 where: short stacking energy: -77.834 Base-Backbone interact. energy: 0.843 local terms energy: -90.519888 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 10.679 (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: 2 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -262.834933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.834933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.944158 (E_RNA) where: Base-Base interactions energy: -189.788 where: short stacking energy: -72.261 Base-Backbone interact. energy: -0.157 local terms energy: -82.998800 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -213.435883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.435883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.717022 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -54.792 Base-Backbone interact. energy: -0.965 local terms energy: -74.725236 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 13.281 (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: 8 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -157.224852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.224852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.689497 (E_RNA) where: Base-Base interactions energy: -96.611 where: short stacking energy: -32.751 Base-Backbone interact. energy: -0.868 local terms energy: -70.210337 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 10.465 (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: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -145.298379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.298379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.653253 (E_RNA) where: Base-Base interactions energy: -90.902 where: short stacking energy: -40.564 Base-Backbone interact. energy: -0.726 local terms energy: -61.025457 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -299.309439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.309439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.700211 (E_RNA) where: Base-Base interactions energy: -223.348 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.230 local terms energy: -85.122458 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -299.882031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.188441 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -73.933 Base-Backbone interact. energy: 0.226 local terms energy: -96.209741 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 11.306 (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: 6 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -285.938841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.938841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.099463 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.382 local terms energy: -90.127946 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -258.931973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.931973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.911143 (E_RNA) where: Base-Base interactions energy: -189.244 where: short stacking energy: -73.986 Base-Backbone interact. energy: 0.268 local terms energy: -79.934876 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 9.979 (S_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: 199 Temperature: 1.157143 Total energy: -269.801159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.801159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.823854 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -79.283 Base-Backbone interact. energy: -1.909 local terms energy: -85.654219 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -208.927488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.217954 (E_RNA) where: Base-Base interactions energy: -136.235 where: short stacking energy: -57.408 Base-Backbone interact. energy: -0.280 local terms energy: -77.702883 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -215.733864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.733864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.146195 (E_RNA) where: Base-Base interactions energy: -140.691 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.454 local terms energy: -84.001237 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -142.241666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.241666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.558330 (E_RNA) where: Base-Base interactions energy: -79.476 where: short stacking energy: -39.707 Base-Backbone interact. energy: -0.243 local terms energy: -71.838946 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -298.003117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.003117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.412117 (E_RNA) where: Base-Base interactions energy: -213.747 where: short stacking energy: -81.372 Base-Backbone interact. energy: 0.972 local terms energy: -95.637058 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 10.409 (S_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: 0.964286 Total energy: -297.347498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.347498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.878973 (E_RNA) where: Base-Base interactions energy: -206.411 where: short stacking energy: -78.716 Base-Backbone interact. energy: -0.267 local terms energy: -102.201903 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 11.531 (S_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: 1.028571 Total energy: -284.153414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.153414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.751907 (E_RNA) where: Base-Base interactions energy: -206.428 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.373 local terms energy: -85.951274 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -274.730267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.730267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.256372 (E_RNA) where: Base-Base interactions energy: -194.865 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.353 local terms energy: -89.037975 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 9.526 (S_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: 200 Temperature: 1.157143 Total energy: -264.955567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.955567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.634939 (E_RNA) where: Base-Base interactions energy: -184.302 where: short stacking energy: -65.754 Base-Backbone interact. energy: 0.055 local terms energy: -89.388116 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -214.171939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.171939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.458895 (E_RNA) where: Base-Base interactions energy: -143.847 where: short stacking energy: -56.868 Base-Backbone interact. energy: -0.521 local terms energy: -76.090551 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -224.703270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.703270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.746723 (E_RNA) where: Base-Base interactions energy: -158.148 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.631 local terms energy: -76.967347 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -130.375436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.375436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.212908 (E_RNA) where: Base-Base interactions energy: -70.146 where: short stacking energy: -17.597 Base-Backbone interact. energy: -0.769 local terms energy: -64.297484 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -300.637773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.637773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.968447 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -81.367 Base-Backbone interact. energy: -1.257 local terms energy: -91.774962 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 12.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -306.653401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.653401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.253003 (E_RNA) where: Base-Base interactions energy: -216.039 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.144 local terms energy: -99.069206 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 8.600 (S_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: 1.028571 Total energy: -282.449930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.449930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.682636 (E_RNA) where: Base-Base interactions energy: -201.934 where: short stacking energy: -89.195 Base-Backbone interact. energy: -0.448 local terms energy: -90.300862 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 10.233 (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: 201 Temperature: 1.092857 Total energy: -271.630064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.630064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.128202 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.675 local terms energy: -96.928612 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -252.052968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.052968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.975071 (E_RNA) where: Base-Base interactions energy: -179.675 where: short stacking energy: -69.639 Base-Backbone interact. energy: -1.086 local terms energy: -82.214757 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -213.083974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.083974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.748204 (E_RNA) where: Base-Base interactions energy: -157.682 where: short stacking energy: -60.148 Base-Backbone interact. energy: -0.136 local terms energy: -65.930194 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -198.803787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.803787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.755100 (E_RNA) where: Base-Base interactions energy: -147.446 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.136 local terms energy: -62.172919 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 10.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -151.251944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.251944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.772001 (E_RNA) where: Base-Base interactions energy: -93.368 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.113 local terms energy: -67.290565 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -301.760439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.760439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.209352 (E_RNA) where: Base-Base interactions energy: -214.860 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.020 local terms energy: -92.329340 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 5.449 (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: 3 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -294.207259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.207259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.156607 (E_RNA) where: Base-Base interactions energy: -209.177 where: short stacking energy: -87.416 Base-Backbone interact. energy: -0.309 local terms energy: -95.670915 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 10.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -293.905824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.905824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.937194 (E_RNA) where: Base-Base interactions energy: -210.232 where: short stacking energy: -83.208 Base-Backbone interact. energy: -1.175 local terms energy: -87.529531 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 5.031 (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: 4 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -248.576797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.576797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.718813 (E_RNA) where: Base-Base interactions energy: -176.226 where: short stacking energy: -63.239 Base-Backbone interact. energy: -1.093 local terms energy: -80.400285 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -266.540219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.540219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.337665 (E_RNA) where: Base-Base interactions energy: -201.919 where: short stacking energy: -75.949 Base-Backbone interact. energy: -0.206 local terms energy: -73.212802 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 8.797 (S_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: 1.221429 Total energy: -216.001967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.001967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.002856 (E_RNA) where: Base-Base interactions energy: -157.164 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.260 local terms energy: -75.578952 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 17.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -221.972854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.972854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.559428 (E_RNA) where: Base-Base interactions energy: -151.699 where: short stacking energy: -58.979 Base-Backbone interact. energy: 0.889 local terms energy: -78.749256 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 7.587 (S_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: 202 Temperature: 1.350000 Total energy: -138.996847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.996847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.302065 (E_RNA) where: Base-Base interactions energy: -89.578 where: short stacking energy: -23.586 Base-Backbone interact. energy: 0.574 local terms energy: -58.298494 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -312.305732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.305732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.287765 (E_RNA) where: Base-Base interactions energy: -218.389 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.296 local terms energy: -100.602493 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -302.076799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.076799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.558683 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -87.884 Base-Backbone interact. energy: -0.654 local terms energy: -94.856662 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -296.940818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.940818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.007435 (E_RNA) where: Base-Base interactions energy: -199.196 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.668 local terms energy: -105.142733 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -267.757437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.757437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.506938 (E_RNA) where: Base-Base interactions energy: -186.683 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.402 local terms energy: -87.422299 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 6.750 (S_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: 1.157143 Total energy: -259.656412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.656412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.330007 (E_RNA) where: Base-Base interactions energy: -190.869 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.628 local terms energy: -79.832928 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 11.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -224.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.698115 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.424 local terms energy: -82.041837 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 10.358 (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: 8 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -200.550850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.550850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.039032 (E_RNA) where: Base-Base interactions energy: -154.230 where: short stacking energy: -61.897 Base-Backbone interact. energy: 0.000 local terms energy: -54.809179 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 8.488 (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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -140.677984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.677984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.805875 (E_RNA) where: Base-Base interactions energy: -86.817 where: short stacking energy: -46.878 Base-Backbone interact. energy: 0.089 local terms energy: -62.077718 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 8.128 (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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -302.225970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.225970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.279734 (E_RNA) where: Base-Base interactions energy: -215.970 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.092 local terms energy: -93.218057 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 7.054 (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: 7 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -301.944540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.944540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.873169 (E_RNA) where: Base-Base interactions energy: -211.095 where: short stacking energy: -88.908 Base-Backbone interact. energy: -0.667 local terms energy: -98.111163 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -282.655121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.655121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.566178 (E_RNA) where: Base-Base interactions energy: -206.623 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.241 local terms energy: -84.701738 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -280.989913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.989913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.794321 (E_RNA) where: Base-Base interactions energy: -199.834 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.167 local terms energy: -90.793668 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -247.506147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.506147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.617067 (E_RNA) where: Base-Base interactions energy: -179.287 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.662 local terms energy: -76.667511 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 9.111 (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: 1 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -220.969752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.969752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.502788 (E_RNA) where: Base-Base interactions energy: -154.686 where: short stacking energy: -64.618 Base-Backbone interact. energy: -0.349 local terms energy: -79.467340 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 13.533 (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: 204 Temperature: 1.285714 Total energy: -201.370702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.370702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.130044 (E_RNA) where: Base-Base interactions energy: -132.864 where: short stacking energy: -50.590 Base-Backbone interact. energy: 1.788 local terms energy: -77.053942 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 6.759 (S_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: 204 Temperature: 1.350000 Total energy: -155.645281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.645281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.320815 (E_RNA) where: Base-Base interactions energy: -101.645 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.428 local terms energy: -60.247703 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 6.676 (S_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: 205 Temperature: 0.900000 Total energy: -310.189106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.189106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538578 (E_RNA) where: Base-Base interactions energy: -217.364 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.555 local terms energy: -100.619724 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 8.349 (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: 205 Temperature: 0.964286 Total energy: -290.199721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.199721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.748981 (E_RNA) where: Base-Base interactions energy: -203.083 where: short stacking energy: -88.137 Base-Backbone interact. energy: -0.030 local terms energy: -92.635876 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -283.892838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.892838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.305255 (E_RNA) where: Base-Base interactions energy: -198.398 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.910 local terms energy: -92.997166 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -277.603967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.603967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.447145 (E_RNA) where: Base-Base interactions energy: -202.369 where: short stacking energy: -73.849 Base-Backbone interact. energy: -0.816 local terms energy: -83.261312 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -211.998919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.998919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377834 (E_RNA) where: Base-Base interactions energy: -154.330 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.316 local terms energy: -65.731223 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -220.724634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.724634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.659161 (E_RNA) where: Base-Base interactions energy: -153.823 where: short stacking energy: -56.647 Base-Backbone interact. energy: 0.335 local terms energy: -77.171100 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 9.935 (S_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: 205 Temperature: 1.285714 Total energy: -228.288837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.288837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.533921 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -65.799 Base-Backbone interact. energy: -1.437 local terms energy: -79.918400 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 12.245 (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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -153.883079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.883079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.799531 (E_RNA) where: Base-Base interactions energy: -107.905 where: short stacking energy: -47.315 Base-Backbone interact. energy: 2.277 local terms energy: -54.172134 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -309.298460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.298460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.461085 (E_RNA) where: Base-Base interactions energy: -213.870 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.173 local terms energy: -101.418528 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -309.801417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.801417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.485003 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -90.364 Base-Backbone interact. energy: -1.037 local terms energy: -91.576044 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -278.576274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.576274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.979288 (E_RNA) where: Base-Base interactions energy: -197.189 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.787 local terms energy: -89.003619 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 8.403 (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: 3 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -297.576079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.576079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.907783 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.191 local terms energy: -94.744297 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 10.332 (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: 8 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -226.647723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.647723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.723509 (E_RNA) where: Base-Base interactions energy: -161.241 where: short stacking energy: -67.390 Base-Backbone interact. energy: -1.181 local terms energy: -76.302089 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 12.076 (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: 206 Temperature: 1.221429 Total energy: -210.893273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.893273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.100834 (E_RNA) where: Base-Base interactions energy: -152.118 where: short stacking energy: -51.366 Base-Backbone interact. energy: -0.235 local terms energy: -70.747159 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 12.208 (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: 5 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -152.241992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.241992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.157873 (E_RNA) where: Base-Base interactions energy: -96.670 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.599 local terms energy: -69.888227 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 14.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -192.572449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.572449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.205597 (E_RNA) where: Base-Base interactions energy: -128.905 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.223 local terms energy: -75.078099 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 11.633 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -304.161032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.161032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.649480 (E_RNA) where: Base-Base interactions energy: -211.815 where: short stacking energy: -94.902 Base-Backbone interact. energy: -0.655 local terms energy: -100.180006 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 8.488 (S_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: 207 Temperature: 0.964286 Total energy: -300.217068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.217068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.150583 (E_RNA) where: Base-Base interactions energy: -209.150 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.078 local terms energy: -99.922443 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 8.934 (S_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: 207 Temperature: 1.028571 Total energy: -263.581298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.581298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.706484 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.574 local terms energy: -89.911401 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -21.887 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: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -289.716276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.716276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640611 (E_RNA) where: Base-Base interactions energy: -214.369 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.157 local terms energy: -87.114116 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 11.924 (S_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: 207 Temperature: 1.157143 Total energy: -235.997486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.997486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.421779 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.715 local terms energy: -85.197820 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -242.806697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.806697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.436082 (E_RNA) where: Base-Base interactions energy: -175.855 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.368 local terms energy: -75.213210 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -144.286060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.632244 (E_RNA) where: Base-Base interactions energy: -85.965 where: short stacking energy: -32.467 Base-Backbone interact. energy: -1.088 local terms energy: -66.578961 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 9.346 (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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -176.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914032 (E_RNA) where: Base-Base interactions energy: -126.844 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.347 local terms energy: -70.722524 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 21.014 (S_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: 208 Temperature: 0.900000 Total energy: -311.936568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.936568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.051606 (E_RNA) where: Base-Base interactions energy: -221.726 where: short stacking energy: -81.111 Base-Backbone interact. energy: -0.102 local terms energy: -96.223944 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 6.115 (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: 208 Temperature: 0.964286 Total energy: -309.236698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.236698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.789458 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.468 local terms energy: -90.627394 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -281.137977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.137977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.852633 (E_RNA) where: Base-Base interactions energy: -200.226 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.499 local terms energy: -90.127780 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -263.358492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.358492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.359102 (E_RNA) where: Base-Base interactions energy: -189.889 where: short stacking energy: -75.100 Base-Backbone interact. energy: -0.438 local terms energy: -81.031866 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 8.001 (S_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: 208 Temperature: 1.157143 Total energy: -257.464406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.959821 (E_RNA) where: Base-Base interactions energy: -181.135 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.263 local terms energy: -86.561672 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -203.724087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.724087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.812298 (E_RNA) where: Base-Base interactions energy: -143.808 where: short stacking energy: -53.827 Base-Backbone interact. energy: -0.503 local terms energy: -69.501128 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 10.088 (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: 208 Temperature: 1.285714 Total energy: -188.764461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.764461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.668033 (E_RNA) where: Base-Base interactions energy: -145.597 where: short stacking energy: -58.142 Base-Backbone interact. energy: 1.122 local terms energy: -57.193371 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -4.801 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 12.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -114.874542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.874542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358290 (E_RNA) where: Base-Base interactions energy: -75.191 where: short stacking energy: -34.915 Base-Backbone interact. energy: -0.448 local terms energy: -45.718812 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -2.656 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -320.424455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.424455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686187 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.575 local terms energy: -100.716268 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -283.475961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.475961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.361704 (E_RNA) where: Base-Base interactions energy: -198.628 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.089 local terms energy: -93.644921 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 8.886 (S_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: 209 Temperature: 1.028571 Total energy: -278.630205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.630205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.104462 (E_RNA) where: Base-Base interactions energy: -205.123 where: short stacking energy: -85.495 Base-Backbone interact. energy: -0.418 local terms energy: -80.563342 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -258.477964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.477964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.314198 (E_RNA) where: Base-Base interactions energy: -177.429 where: short stacking energy: -67.058 Base-Backbone interact. energy: 1.448 local terms energy: -88.332271 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 5.836 (S_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: 1.157143 Total energy: -266.868281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.868281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.637694 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -77.059 Base-Backbone interact. energy: -0.565 local terms energy: -81.483669 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 8.769 (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: 1 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -207.559795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.559795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.285005 (E_RNA) where: Base-Base interactions energy: -156.853 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.409 local terms energy: -62.023133 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 11.725 (S_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: 1.285714 Total energy: -184.652823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.652823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.139143 (E_RNA) where: Base-Base interactions energy: -129.237 where: short stacking energy: -59.142 Base-Backbone interact. energy: 1.323 local terms energy: -64.225683 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -117.008934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.008934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.060398 (E_RNA) where: Base-Base interactions energy: -81.988 where: short stacking energy: -31.460 Base-Backbone interact. energy: -0.637 local terms energy: -40.434824 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: 7.766 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -311.739761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.739761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.443996 (E_RNA) where: Base-Base interactions energy: -220.430 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.008 local terms energy: -100.006314 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -283.977887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.977887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.100405 (E_RNA) where: Base-Base interactions energy: -211.515 where: short stacking energy: -80.130 Base-Backbone interact. energy: -0.262 local terms energy: -83.323581 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 11.123 (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: 210 Temperature: 1.028571 Total energy: -280.864291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.864291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.362383 (E_RNA) where: Base-Base interactions energy: -201.761 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.461 local terms energy: -90.140329 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -264.181688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.181688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.682478 (E_RNA) where: Base-Base interactions energy: -186.848 where: short stacking energy: -74.793 Base-Backbone interact. energy: 0.270 local terms energy: -88.104287 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 10.501 (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: 2 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -244.495237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.495237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.185548 (E_RNA) where: Base-Base interactions energy: -172.389 where: short stacking energy: -62.397 Base-Backbone interact. energy: -0.329 local terms energy: -85.467509 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 13.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -198.094845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.094845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.896806 (E_RNA) where: Base-Base interactions energy: -154.281 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.463 local terms energy: -57.152576 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 13.802 (S_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: 210 Temperature: 1.285714 Total energy: -186.781528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.781528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.046191 (E_RNA) where: Base-Base interactions energy: -134.016 where: short stacking energy: -55.132 Base-Backbone interact. energy: -1.188 local terms energy: -59.842580 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 8.265 (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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -114.162848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.162848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.983786 (E_RNA) where: Base-Base interactions energy: -67.747 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.807 local terms energy: -56.429743 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -313.136453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.888489 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.066 local terms energy: -93.902874 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 7.752 (S_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: 0.964286 Total energy: -290.038526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.038526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.774500 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.953 local terms energy: -96.810122 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -280.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.119339 (E_RNA) where: Base-Base interactions energy: -208.767 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.292 local terms energy: -81.060976 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -251.212966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.212966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.820085 (E_RNA) where: Base-Base interactions energy: -181.749 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.038 local terms energy: -77.033484 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -248.106044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.927246 (E_RNA) where: Base-Base interactions energy: -178.643 where: short stacking energy: -64.805 Base-Backbone interact. energy: -0.441 local terms energy: -78.843756 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 9.821 (S_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: 211 Temperature: 1.221429 Total energy: -191.622122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.622122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.151301 (E_RNA) where: Base-Base interactions energy: -133.478 where: short stacking energy: -60.857 Base-Backbone interact. energy: 0.813 local terms energy: -68.486102 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 9.529 (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: 1 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -211.868417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.868417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.515465 (E_RNA) where: Base-Base interactions energy: -153.359 where: short stacking energy: -61.055 Base-Backbone interact. energy: -0.403 local terms energy: -67.753843 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 9.647 (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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -141.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.609613 (E_RNA) where: Base-Base interactions energy: -91.177 where: short stacking energy: -33.524 Base-Backbone interact. energy: -1.094 local terms energy: -56.338640 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -307.604852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.604852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.066202 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.283 local terms energy: -100.442380 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -301.110210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.110210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.539176 (E_RNA) where: Base-Base interactions energy: -210.169 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.004 local terms energy: -99.366845 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -276.292743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.292743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.179655 (E_RNA) where: Base-Base interactions energy: -199.066 where: short stacking energy: -86.217 Base-Backbone interact. energy: 1.570 local terms energy: -88.683472 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 9.887 (S_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: 212 Temperature: 1.092857 Total energy: -258.700925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.700925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.813397 (E_RNA) where: Base-Base interactions energy: -197.874 where: short stacking energy: -77.356 Base-Backbone interact. energy: 0.094 local terms energy: -70.033608 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -6.675 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 9.112 (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: 4 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -239.577363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.577363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.216167 (E_RNA) where: Base-Base interactions energy: -176.357 where: short stacking energy: -67.652 Base-Backbone interact. energy: 1.104 local terms energy: -73.962246 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -195.559718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.559718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.388288 (E_RNA) where: Base-Base interactions energy: -138.403 where: short stacking energy: -55.978 Base-Backbone interact. energy: 0.904 local terms energy: -68.889395 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -5.871 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 10.829 (S_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: 212 Temperature: 1.285714 Total energy: -207.771498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.771498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308402 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -59.960 Base-Backbone interact. energy: 4.336 local terms energy: -69.634809 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -148.518047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.518047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.096623 (E_RNA) where: Base-Base interactions energy: -95.474 where: short stacking energy: -50.811 Base-Backbone interact. energy: -0.205 local terms energy: -65.417693 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 12.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -300.018320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.018320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948963 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -86.889 Base-Backbone interact. energy: -0.899 local terms energy: -92.771092 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 6.931 (S_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: 213 Temperature: 0.964286 Total energy: -314.370491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.370491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.438879 (E_RNA) where: Base-Base interactions energy: -226.087 where: short stacking energy: -94.943 Base-Backbone interact. energy: -0.146 local terms energy: -97.206411 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -280.989039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.989039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288636 (E_RNA) where: Base-Base interactions energy: -207.323 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.545 local terms energy: -84.420990 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 11.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -272.265417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.265417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.996703 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -69.088 Base-Backbone interact. energy: 0.104 local terms energy: -91.597134 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -254.304697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.304697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.754741 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.666 local terms energy: -77.508688 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 13.450 (S_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: 213 Temperature: 1.221429 Total energy: -228.172080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.172080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.431512 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.827 local terms energy: -74.678933 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -171.596261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.596261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.380241 (E_RNA) where: Base-Base interactions energy: -111.996 where: short stacking energy: -46.669 Base-Backbone interact. energy: -0.175 local terms energy: -66.209193 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -143.814410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.618505 (E_RNA) where: Base-Base interactions energy: -100.721 where: short stacking energy: -43.379 Base-Backbone interact. energy: 0.006 local terms energy: -54.903349 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 11.804 (S_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: 214 Temperature: 0.900000 Total energy: -310.059044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.059044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.122744 (E_RNA) where: Base-Base interactions energy: -214.747 where: short stacking energy: -91.476 Base-Backbone interact. energy: -1.395 local terms energy: -103.980824 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 10.064 (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: 214 Temperature: 0.964286 Total energy: -295.469962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.469962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.388114 (E_RNA) where: Base-Base interactions energy: -219.911 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.050 local terms energy: -83.427091 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 7.918 (S_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: 214 Temperature: 1.028571 Total energy: -259.950307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.950307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.524950 (E_RNA) where: Base-Base interactions energy: -183.586 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.625 local terms energy: -87.313672 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 11.575 (S_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: 214 Temperature: 1.092857 Total energy: -268.225135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.225135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.077162 (E_RNA) where: Base-Base interactions energy: -199.075 where: short stacking energy: -81.735 Base-Backbone interact. energy: -0.924 local terms energy: -77.077538 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 8.852 (S_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: 214 Temperature: 1.157143 Total energy: -220.909410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.493115 (E_RNA) where: Base-Base interactions energy: -162.886 where: short stacking energy: -64.007 Base-Backbone interact. energy: 3.265 local terms energy: -72.872388 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 11.584 (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: 2 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -256.483552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.483552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.921184 (E_RNA) where: Base-Base interactions energy: -186.311 where: short stacking energy: -68.688 Base-Backbone interact. energy: -0.565 local terms energy: -82.045255 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -182.252986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.252986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.167468 (E_RNA) where: Base-Base interactions energy: -124.120 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.920 local terms energy: -69.127525 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 11.914 (S_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: 214 Temperature: 1.350000 Total energy: -129.576812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.576812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.068152 (E_RNA) where: Base-Base interactions energy: -98.312 where: short stacking energy: -34.993 Base-Backbone interact. energy: -1.185 local terms energy: -47.571431 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -9.479 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 17.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -315.925519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.925519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.877454 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.775 local terms energy: -94.732468 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 8.952 (S_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: 215 Temperature: 0.964286 Total energy: -270.267336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.267336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.454016 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.450 local terms energy: -87.185051 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -291.453139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.453139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.966371 (E_RNA) where: Base-Base interactions energy: -203.835 where: short stacking energy: -75.671 Base-Backbone interact. energy: 0.253 local terms energy: -95.384287 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -246.072824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.072824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.612081 (E_RNA) where: Base-Base interactions energy: -179.190 where: short stacking energy: -65.074 Base-Backbone interact. energy: 0.131 local terms energy: -76.553381 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 9.539 (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: 1 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -219.158593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661461 (E_RNA) where: Base-Base interactions energy: -148.411 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.747 local terms energy: -79.504232 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 9.503 (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: 215 Temperature: 1.221429 Total energy: -259.744868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.744868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.849728 (E_RNA) where: Base-Base interactions energy: -188.329 where: short stacking energy: -66.225 Base-Backbone interact. energy: 0.063 local terms energy: -78.583321 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 7.105 (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: 215 Temperature: 1.285714 Total energy: -187.550218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.550218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.636990 (E_RNA) where: Base-Base interactions energy: -119.507 where: short stacking energy: -59.128 Base-Backbone interact. energy: -1.263 local terms energy: -74.866388 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -158.568970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.568970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.601680 (E_RNA) where: Base-Base interactions energy: -99.000 where: short stacking energy: -36.236 Base-Backbone interact. energy: -0.566 local terms energy: -74.035354 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 15.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -309.008304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.008304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.770030 (E_RNA) where: Base-Base interactions energy: -217.587 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.573 local terms energy: -97.610044 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -273.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.882551 (E_RNA) where: Base-Base interactions energy: -186.344 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.592 local terms energy: -94.946717 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 8.211 (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: 4 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -264.687092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.687092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.505278 (E_RNA) where: Base-Base interactions energy: -186.410 where: short stacking energy: -73.718 Base-Backbone interact. energy: 0.012 local terms energy: -85.106722 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 6.818 (S_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: 216 Temperature: 1.092857 Total energy: -285.618945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.556559 (E_RNA) where: Base-Base interactions energy: -202.327 where: short stacking energy: -83.510 Base-Backbone interact. energy: -0.073 local terms energy: -91.157213 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 7.938 (S_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: 216 Temperature: 1.157143 Total energy: -259.551381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.551381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.341287 (E_RNA) where: Base-Base interactions energy: -190.127 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.581 local terms energy: -75.632847 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -225.861497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.684666 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -59.893 Base-Backbone interact. energy: 0.207 local terms energy: -73.412406 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -189.840704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.840704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.672453 (E_RNA) where: Base-Base interactions energy: -134.122 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.514 local terms energy: -60.036681 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -134.269565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.269565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.528429 (E_RNA) where: Base-Base interactions energy: -101.581 where: short stacking energy: -37.911 Base-Backbone interact. energy: -1.592 local terms energy: -43.355616 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 12.259 (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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -306.696928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.012372 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.388 local terms energy: -95.097286 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 6.315 (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: 4 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -274.272369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.272369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.683474 (E_RNA) where: Base-Base interactions energy: -191.903 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.431 local terms energy: -94.349300 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 12.411 (S_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: 217 Temperature: 1.028571 Total energy: -273.042117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.042117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.548118 (E_RNA) where: Base-Base interactions energy: -198.385 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.549 local terms energy: -84.614048 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -275.688461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.688461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.593569 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -69.404 Base-Backbone interact. energy: 0.794 local terms energy: -87.623552 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -261.550565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.550565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.294854 (E_RNA) where: Base-Base interactions energy: -188.047 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.683 local terms energy: -81.564989 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -236.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.004416 (E_RNA) where: Base-Base interactions energy: -177.491 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.716 local terms energy: -70.796785 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 12.704 (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: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -148.184184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.184184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.735536 (E_RNA) where: Base-Base interactions energy: -92.479 where: short stacking energy: -27.578 Base-Backbone interact. energy: -1.130 local terms energy: -57.125981 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -134.476782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.476782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.600752 (E_RNA) where: Base-Base interactions energy: -87.527 where: short stacking energy: -31.107 Base-Backbone interact. energy: 1.853 local terms energy: -60.927249 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 12.124 (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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -308.709583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.709583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.020375 (E_RNA) where: Base-Base interactions energy: -213.101 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.744 local terms energy: -100.175159 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 5.311 (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: 4 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -283.621274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.684963 (E_RNA) where: Base-Base interactions energy: -199.525 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.232 local terms energy: -92.927849 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -271.295917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.295917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.992510 (E_RNA) where: Base-Base interactions energy: -202.608 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.673 local terms energy: -75.711562 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 7.697 (S_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: 218 Temperature: 1.092857 Total energy: -271.222313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.222313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.991429 (E_RNA) where: Base-Base interactions energy: -191.752 where: short stacking energy: -65.895 Base-Backbone interact. energy: -1.305 local terms energy: -87.934836 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 9.769 (S_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: 218 Temperature: 1.157143 Total energy: -279.768248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.768248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.231797 (E_RNA) where: Base-Base interactions energy: -197.339 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.976 local terms energy: -87.916634 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 6.464 (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: 218 Temperature: 1.221429 Total energy: -227.332089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.332089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.136300 (E_RNA) where: Base-Base interactions energy: -154.949 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.318 local terms energy: -87.869950 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 15.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -176.181994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.181994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.499776 (E_RNA) where: Base-Base interactions energy: -106.526 where: short stacking energy: -35.657 Base-Backbone interact. energy: 0.557 local terms energy: -72.531237 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -143.709302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.709302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.592291 (E_RNA) where: Base-Base interactions energy: -103.187 where: short stacking energy: -37.348 Base-Backbone interact. energy: 0.012 local terms energy: -54.417174 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 13.883 (S_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: 219 Temperature: 0.900000 Total energy: -295.153937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.153937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692396 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.523 local terms energy: -91.389918 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -282.148429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.148429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.923864 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.428 local terms energy: -87.040774 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -291.190421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.190421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.565044 (E_RNA) where: Base-Base interactions energy: -207.095 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.213 local terms energy: -94.256764 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 10.375 (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: 3 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -265.657932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457906 (E_RNA) where: Base-Base interactions energy: -191.335 where: short stacking energy: -79.316 Base-Backbone interact. energy: 1.095 local terms energy: -88.217683 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 12.800 (S_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: 219 Temperature: 1.157143 Total energy: -254.412591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.412591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.704531 (E_RNA) where: Base-Base interactions energy: -185.114 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.171 local terms energy: -77.418905 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -222.143028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.143028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.728530 (E_RNA) where: Base-Base interactions energy: -146.980 where: short stacking energy: -58.139 Base-Backbone interact. energy: -0.638 local terms energy: -86.110095 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 11.586 (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: 8 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -182.478019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.478019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.759382 (E_RNA) where: Base-Base interactions energy: -111.255 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.670 local terms energy: -72.834510 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 2.281 (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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -121.245996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.245996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.711683 (E_RNA) where: Base-Base interactions energy: -89.776 where: short stacking energy: -26.211 Base-Backbone interact. energy: 1.791 local terms energy: -53.726817 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 4.638 Dist. restrs. and SS energy: 20.466 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -296.779958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.779958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.854099 (E_RNA) where: Base-Base interactions energy: -205.822 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.484 local terms energy: -97.548833 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -300.704129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.704129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.918481 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.664 local terms energy: -98.130784 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 8.214 (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: 4 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -274.278522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.278522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.997310 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -77.946 Base-Backbone interact. energy: -1.407 local terms energy: -90.517464 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -261.659094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.659094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.746993 (E_RNA) where: Base-Base interactions energy: -186.057 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.997 local terms energy: -84.693067 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 10.088 (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: 1 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -232.652014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.652014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.084710 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.640 local terms energy: -64.388022 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -265.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.876017 (E_RNA) where: Base-Base interactions energy: -202.164 where: short stacking energy: -74.778 Base-Backbone interact. energy: 0.719 local terms energy: -74.430633 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -165.657328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.657328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.347098 (E_RNA) where: Base-Base interactions energy: -99.467 where: short stacking energy: -35.278 Base-Backbone interact. energy: -1.227 local terms energy: -66.653091 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -109.339834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.339834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.252910 (E_RNA) where: Base-Base interactions energy: -67.760 where: short stacking energy: -35.159 Base-Backbone interact. energy: 0.119 local terms energy: -51.611289 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: 4.617 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -292.393518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.393518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.114408 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.538 local terms energy: -91.573726 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 5.721 (S_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: 221 Temperature: 0.964286 Total energy: -291.199979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.199979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.239747 (E_RNA) where: Base-Base interactions energy: -211.744 where: short stacking energy: -81.105 Base-Backbone interact. energy: -0.817 local terms energy: -87.678385 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 9.040 (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: 221 Temperature: 1.028571 Total energy: -312.090051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.090051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995972 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.418 local terms energy: -94.164278 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 7.906 (S_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: 221 Temperature: 1.092857 Total energy: -256.093834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.093834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.597052 (E_RNA) where: Base-Base interactions energy: -189.552 where: short stacking energy: -66.526 Base-Backbone interact. energy: 0.762 local terms energy: -75.806525 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 8.503 (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: 1 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -237.078954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.078954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.988216 (E_RNA) where: Base-Base interactions energy: -173.513 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.021 local terms energy: -74.454193 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 10.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -263.586925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.136684 (E_RNA) where: Base-Base interactions energy: -194.961 where: short stacking energy: -77.081 Base-Backbone interact. energy: 1.268 local terms energy: -80.443785 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -152.414256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.414256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.041600 (E_RNA) where: Base-Base interactions energy: -95.332 where: short stacking energy: -39.544 Base-Backbone interact. energy: 2.205 local terms energy: -68.914307 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -125.847607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.847607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.530306 (E_RNA) where: Base-Base interactions energy: -77.889 where: short stacking energy: -26.174 Base-Backbone interact. energy: 0.152 local terms energy: -51.792931 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -297.832371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.832371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.723577 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.345 local terms energy: -89.912629 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -303.884271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.884271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.295851 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -80.441 Base-Backbone interact. energy: 0.321 local terms energy: -88.502539 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -268.031186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.031186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.001802 (E_RNA) where: Base-Base interactions energy: -186.800 where: short stacking energy: -66.842 Base-Backbone interact. energy: -1.318 local terms energy: -86.883988 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -297.806174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.806174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.561617 (E_RNA) where: Base-Base interactions energy: -206.641 where: short stacking energy: -85.608 Base-Backbone interact. energy: -1.542 local terms energy: -95.378502 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -249.651605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.651605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.829671 (E_RNA) where: Base-Base interactions energy: -169.636 where: short stacking energy: -70.117 Base-Backbone interact. energy: -0.644 local terms energy: -85.549424 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 6.178 (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: 222 Temperature: 1.221429 Total energy: -243.061195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.061195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.003136 (E_RNA) where: Base-Base interactions energy: -166.056 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.057 local terms energy: -88.890216 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 11.942 (S_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: 222 Temperature: 1.285714 Total energy: -165.312588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.312588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.748906 (E_RNA) where: Base-Base interactions energy: -103.974 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.938 local terms energy: -69.836263 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -113.446282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.446282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.223549 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -37.708 Base-Backbone interact. energy: -0.921 local terms energy: -45.163162 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 12.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -311.826848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.826848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.851249 (E_RNA) where: Base-Base interactions energy: -229.632 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.079 local terms energy: -90.140386 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -296.861596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.861596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.768106 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -91.445 Base-Backbone interact. energy: -1.050 local terms energy: -92.602159 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 5.907 (S_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: 223 Temperature: 1.028571 Total energy: -271.865472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.865472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.660332 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -74.923 Base-Backbone interact. energy: 0.891 local terms energy: -89.096693 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 7.795 (S_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: 1.092857 Total energy: -263.861607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.861607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.108149 (E_RNA) where: Base-Base interactions energy: -182.279 where: short stacking energy: -73.412 Base-Backbone interact. energy: -1.036 local terms energy: -89.793153 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -283.642902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.642902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.007474 (E_RNA) where: Base-Base interactions energy: -192.919 where: short stacking energy: -82.157 Base-Backbone interact. energy: -1.153 local terms energy: -93.935285 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -244.333283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.333283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.374270 (E_RNA) where: Base-Base interactions energy: -181.186 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.393 local terms energy: -74.795709 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -160.784367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.784367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.805927 (E_RNA) where: Base-Base interactions energy: -106.243 where: short stacking energy: -37.353 Base-Backbone interact. energy: -0.291 local terms energy: -57.271624 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 3.022 (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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -130.515043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.515043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.521982 (E_RNA) where: Base-Base interactions energy: -86.124 where: short stacking energy: -35.065 Base-Backbone interact. energy: 2.259 local terms energy: -54.657099 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 8.007 (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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -297.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.559226 (E_RNA) where: Base-Base interactions energy: -221.719 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.419 local terms energy: -83.420533 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -287.415708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.415708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.603509 (E_RNA) where: Base-Base interactions energy: -205.452 where: short stacking energy: -78.050 Base-Backbone interact. energy: 2.861 local terms energy: -93.012825 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -272.165719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.165719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.449436 (E_RNA) where: Base-Base interactions energy: -201.170 where: short stacking energy: -71.418 Base-Backbone interact. energy: -0.902 local terms energy: -77.377275 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 7.284 (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: 3 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -259.503370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.503370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.660445 (E_RNA) where: Base-Base interactions energy: -183.940 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.776 local terms energy: -81.944526 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -240.034651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.034651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.001185 (E_RNA) where: Base-Base interactions energy: -184.603 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.652 local terms energy: -67.745855 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 12.967 (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: 7 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -260.461697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.461697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.278003 (E_RNA) where: Base-Base interactions energy: -167.894 where: short stacking energy: -70.837 Base-Backbone interact. energy: 0.237 local terms energy: -98.620885 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -143.168888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.168888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.466997 (E_RNA) where: Base-Base interactions energy: -77.755 where: short stacking energy: -35.630 Base-Backbone interact. energy: 0.735 local terms energy: -73.446499 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -147.916104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.916104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.836695 (E_RNA) where: Base-Base interactions energy: -99.819 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.595 local terms energy: -53.422419 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: 3.457 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -323.181213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.181213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.706101 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -87.353 Base-Backbone interact. energy: 0.330 local terms energy: -99.114313 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 8.525 (S_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: 225 Temperature: 0.964286 Total energy: -301.185413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.185413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.436916 (E_RNA) where: Base-Base interactions energy: -209.934 where: short stacking energy: -85.923 Base-Backbone interact. energy: -0.979 local terms energy: -98.523460 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -281.812862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.812862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.116783 (E_RNA) where: Base-Base interactions energy: -206.934 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.533 local terms energy: -83.649888 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 9.304 (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: 3 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -264.600988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.600988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.400699 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.880 local terms energy: -81.472590 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 8.800 (S_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: 225 Temperature: 1.157143 Total energy: -238.410307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.410307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115248 (E_RNA) where: Base-Base interactions energy: -177.380 where: short stacking energy: -63.719 Base-Backbone interact. energy: 0.281 local terms energy: -76.016670 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 14.705 (S_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: 225 Temperature: 1.221429 Total energy: -271.541743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.541743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.189517 (E_RNA) where: Base-Base interactions energy: -189.760 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.622 local terms energy: -85.807603 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -129.089619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.089619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.339208 (E_RNA) where: Base-Base interactions energy: -85.235 where: short stacking energy: -34.886 Base-Backbone interact. energy: -0.190 local terms energy: -56.914154 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: 3.668 Dist. restrs. and SS energy: 13.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -125.439146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.439146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.041675 (E_RNA) where: Base-Base interactions energy: -88.210 where: short stacking energy: -31.344 Base-Backbone interact. energy: -1.158 local terms energy: -46.673697 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: 3.608 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -311.406132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.406132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.514488 (E_RNA) where: Base-Base interactions energy: -220.822 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.257 local terms energy: -99.435307 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 9.108 (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: 4 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -300.272860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.272860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.176703 (E_RNA) where: Base-Base interactions energy: -209.223 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.242 local terms energy: -98.712047 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 7.904 (S_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: 226 Temperature: 1.028571 Total energy: -282.011648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.011648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.369929 (E_RNA) where: Base-Base interactions energy: -202.236 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.644 local terms energy: -89.489586 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 10.358 (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: 3 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -267.448921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.448921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.408770 (E_RNA) where: Base-Base interactions energy: -206.063 where: short stacking energy: -72.412 Base-Backbone interact. energy: -1.289 local terms energy: -72.055961 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 11.960 (S_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: 226 Temperature: 1.157143 Total energy: -275.073580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.073580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.080341 (E_RNA) where: Base-Base interactions energy: -191.522 where: short stacking energy: -73.636 Base-Backbone interact. energy: -0.389 local terms energy: -90.169407 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -240.853303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.853303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.556881 (E_RNA) where: Base-Base interactions energy: -181.154 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.419 local terms energy: -68.983817 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 9.704 (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: 5 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -152.527467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.527467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.110909 (E_RNA) where: Base-Base interactions energy: -102.196 where: short stacking energy: -38.724 Base-Backbone interact. energy: -0.283 local terms energy: -54.631418 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -119.283065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.283065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.204604 (E_RNA) where: Base-Base interactions energy: -66.990 where: short stacking energy: -24.733 Base-Backbone interact. energy: -0.187 local terms energy: -63.026757 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 10.922 (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: 227 Temperature: 0.900000 Total energy: -304.840930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.840930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.073357 (E_RNA) where: Base-Base interactions energy: -219.598 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.365 local terms energy: -92.110254 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -291.821800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.821800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.977284 (E_RNA) where: Base-Base interactions energy: -203.640 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.258 local terms energy: -98.079475 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -269.087099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.087099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138304 (E_RNA) where: Base-Base interactions energy: -197.671 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.215 local terms energy: -81.252746 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 10.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -246.332157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.332157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.847633 (E_RNA) where: Base-Base interactions energy: -165.692 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.866 local terms energy: -83.289366 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 3.515 (S_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: 227 Temperature: 1.157143 Total energy: -244.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.356921 (E_RNA) where: Base-Base interactions energy: -175.974 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.796 local terms energy: -74.586456 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 6.825 (S_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: 227 Temperature: 1.221429 Total energy: -223.494200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.494200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.634070 (E_RNA) where: Base-Base interactions energy: -160.639 where: short stacking energy: -64.083 Base-Backbone interact. energy: 2.588 local terms energy: -73.583254 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -157.870383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.870383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.610526 (E_RNA) where: Base-Base interactions energy: -102.058 where: short stacking energy: -44.917 Base-Backbone interact. energy: 2.866 local terms energy: -65.417919 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 6.740 (S_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: 227 Temperature: 1.350000 Total energy: -105.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934113 (E_RNA) where: Base-Base interactions energy: -53.588 where: short stacking energy: -20.226 Base-Backbone interact. energy: -0.604 local terms energy: -56.741737 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: 7.353 Dist. restrs. and SS energy: 5.853 (S_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: 228 Temperature: 0.900000 Total energy: -299.876185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.876185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.529472 (E_RNA) where: Base-Base interactions energy: -213.567 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.793 local terms energy: -94.169646 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 8.653 (S_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: 0.964286 Total energy: -286.641024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.641024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.312768 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.703 local terms energy: -95.416027 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 7.672 (S_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: 228 Temperature: 1.028571 Total energy: -277.800524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.800524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.666029 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.349 local terms energy: -90.782258 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -287.205954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.205954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.030912 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -82.688 Base-Backbone interact. energy: -0.592 local terms energy: -92.504598 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -240.952768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.952768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828777 (E_RNA) where: Base-Base interactions energy: -168.636 where: short stacking energy: -65.746 Base-Backbone interact. energy: 1.851 local terms energy: -83.043434 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -242.414627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.414627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.031353 (E_RNA) where: Base-Base interactions energy: -174.402 where: short stacking energy: -63.187 Base-Backbone interact. energy: -1.091 local terms energy: -73.539240 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -160.527982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.527982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.391242 (E_RNA) where: Base-Base interactions energy: -91.948 where: short stacking energy: -45.619 Base-Backbone interact. energy: -0.930 local terms energy: -70.512863 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 2.863 (S_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: 228 Temperature: 1.350000 Total energy: -114.725693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.725693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.412611 (E_RNA) where: Base-Base interactions energy: -67.596 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.614 local terms energy: -56.202520 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 9.687 (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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -313.061385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.061385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.780333 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -81.109 Base-Backbone interact. energy: 0.028 local terms energy: -94.036902 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 7.719 (S_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: 229 Temperature: 0.964286 Total energy: -286.421940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.106943 (E_RNA) where: Base-Base interactions energy: -212.266 where: short stacking energy: -89.331 Base-Backbone interact. energy: 0.945 local terms energy: -83.785940 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 8.685 (S_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: 229 Temperature: 1.028571 Total energy: -285.553585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.553585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.403518 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.368 local terms energy: -90.699942 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -292.900975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.900975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080475 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.438 local terms energy: -90.778981 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 8.179 (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: 1 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -258.186857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.186857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.446503 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.656 local terms energy: -80.217757 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -242.284755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.284755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.291133 (E_RNA) where: Base-Base interactions energy: -182.307 where: short stacking energy: -65.904 Base-Backbone interact. energy: -0.306 local terms energy: -68.678139 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -162.006478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.006478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.291855 (E_RNA) where: Base-Base interactions energy: -105.148 where: short stacking energy: -46.200 Base-Backbone interact. energy: -0.060 local terms energy: -62.084380 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 5.285 (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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -128.501740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.501740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.667615 (E_RNA) where: Base-Base interactions energy: -91.664 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.583 local terms energy: -44.421082 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -299.186923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.832708 (E_RNA) where: Base-Base interactions energy: -208.657 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.611 local terms energy: -98.563876 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 8.646 (S_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: 230 Temperature: 0.964286 Total energy: -292.944407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.944407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.389006 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.185 local terms energy: -97.527896 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -305.735924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.735924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.297332 (E_RNA) where: Base-Base interactions energy: -221.554 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.428 local terms energy: -92.316056 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 8.561 (S_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: 230 Temperature: 1.092857 Total energy: -263.236414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.236414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.397760 (E_RNA) where: Base-Base interactions energy: -190.385 where: short stacking energy: -70.143 Base-Backbone interact. energy: -0.472 local terms energy: -82.541279 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -251.904110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.904110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.827687 (E_RNA) where: Base-Base interactions energy: -190.847 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.861 local terms energy: -71.118951 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 10.924 (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: 3 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -262.177412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.177412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.275467 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -64.604 Base-Backbone interact. energy: -0.606 local terms energy: -71.894827 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -155.663675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.663675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.289306 (E_RNA) where: Base-Base interactions energy: -104.242 where: short stacking energy: -42.300 Base-Backbone interact. energy: 0.272 local terms energy: -56.319588 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -166.095938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.095938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.532118 (E_RNA) where: Base-Base interactions energy: -110.089 where: short stacking energy: -47.198 Base-Backbone interact. energy: 0.420 local terms energy: -62.862700 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -308.097454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.097454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.659697 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -78.646 Base-Backbone interact. energy: -1.438 local terms energy: -91.746846 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 8.562 (S_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: 231 Temperature: 0.964286 Total energy: -296.510923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.510923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.591455 (E_RNA) where: Base-Base interactions energy: -215.732 where: short stacking energy: -88.757 Base-Backbone interact. energy: 2.096 local terms energy: -88.955486 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 6.081 (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: 231 Temperature: 1.028571 Total energy: -295.582628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.582628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.370706 (E_RNA) where: Base-Base interactions energy: -216.075 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.613 local terms energy: -88.683236 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 9.788 (S_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: 231 Temperature: 1.092857 Total energy: -285.349450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.349450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.020845 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.449 local terms energy: -81.942650 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 9.671 (S_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: 231 Temperature: 1.157143 Total energy: -258.323186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.323186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.583614 (E_RNA) where: Base-Base interactions energy: -186.673 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.879 local terms energy: -83.031633 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 12.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -259.816915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.816915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.858649 (E_RNA) where: Base-Base interactions energy: -182.672 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.733 local terms energy: -88.453040 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 12.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -130.569803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.569803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.788350 (E_RNA) where: Base-Base interactions energy: -76.818 where: short stacking energy: -40.022 Base-Backbone interact. energy: -1.173 local terms energy: -61.797159 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 9.219 (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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -151.995904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.995904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.986422 (E_RNA) where: Base-Base interactions energy: -97.452 where: short stacking energy: -40.396 Base-Backbone interact. energy: -0.282 local terms energy: -58.251883 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -295.981325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369771 (E_RNA) where: Base-Base interactions energy: -218.515 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.402 local terms energy: -86.452349 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -291.919612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.919612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.215246 (E_RNA) where: Base-Base interactions energy: -229.492 where: short stacking energy: -84.236 Base-Backbone interact. energy: 2.713 local terms energy: -77.435496 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 12.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -276.704852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.704852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.168132 (E_RNA) where: Base-Base interactions energy: -198.026 where: short stacking energy: -75.155 Base-Backbone interact. energy: -1.011 local terms energy: -88.131021 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 10.463 (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: 1 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -271.089696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.089696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.690147 (E_RNA) where: Base-Base interactions energy: -197.281 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.307 local terms energy: -85.101256 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -264.751295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.588844 (E_RNA) where: Base-Base interactions energy: -192.308 where: short stacking energy: -63.853 Base-Backbone interact. energy: -0.289 local terms energy: -82.991178 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -239.886004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.886004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.450590 (E_RNA) where: Base-Base interactions energy: -173.606 where: short stacking energy: -73.434 Base-Backbone interact. energy: -1.262 local terms energy: -73.582695 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 8.565 (S_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: 232 Temperature: 1.285714 Total energy: -162.152628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.152628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.235174 (E_RNA) where: Base-Base interactions energy: -104.129 where: short stacking energy: -40.035 Base-Backbone interact. energy: -0.291 local terms energy: -65.815789 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: 0.040 Dist. restrs. and SS energy: 8.083 (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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -129.654449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.654449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.747396 (E_RNA) where: Base-Base interactions energy: -89.839 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.482 local terms energy: -47.426930 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 8.093 (S_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: 233 Temperature: 0.900000 Total energy: -302.805645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.805645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.778496 (E_RNA) where: Base-Base interactions energy: -219.372 where: short stacking energy: -84.825 Base-Backbone interact. energy: -1.429 local terms energy: -91.977370 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 9.973 (S_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: 0.964286 Total energy: -304.226568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.226568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133880 (E_RNA) where: Base-Base interactions energy: -220.324 where: short stacking energy: -79.723 Base-Backbone interact. energy: -1.796 local terms energy: -94.013336 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -272.409297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.409297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.277039 (E_RNA) where: Base-Base interactions energy: -201.087 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.294 local terms energy: -78.895506 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 7.868 (S_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: 233 Temperature: 1.092857 Total energy: -274.451810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.451810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.795832 (E_RNA) where: Base-Base interactions energy: -191.045 where: short stacking energy: -72.291 Base-Backbone interact. energy: 0.182 local terms energy: -95.933351 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -262.070906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.833949 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.711 local terms energy: -75.320088 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -248.869451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.869451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.177635 (E_RNA) where: Base-Base interactions energy: -159.992 where: short stacking energy: -68.574 Base-Backbone interact. energy: -0.391 local terms energy: -95.795543 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -148.111460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.111460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.169627 (E_RNA) where: Base-Base interactions energy: -103.788 where: short stacking energy: -33.777 Base-Backbone interact. energy: -0.806 local terms energy: -50.576033 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: 2.636 Dist. restrs. and SS energy: 7.058 (S_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: 233 Temperature: 1.350000 Total energy: -130.584039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.990113 (E_RNA) where: Base-Base interactions energy: -80.673 where: short stacking energy: -40.897 Base-Backbone interact. energy: 0.443 local terms energy: -57.760100 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 7.406 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -307.934721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.934721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.472388 (E_RNA) where: Base-Base interactions energy: -223.766 where: short stacking energy: -83.462 Base-Backbone interact. energy: 0.510 local terms energy: -97.216544 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -296.600918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.600918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.688037 (E_RNA) where: Base-Base interactions energy: -216.490 where: short stacking energy: -86.107 Base-Backbone interact. energy: -1.969 local terms energy: -90.229098 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 12.087 (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: 1 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -262.738746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.738746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.888841 (E_RNA) where: Base-Base interactions energy: -192.809 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.666 local terms energy: -82.414077 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 13.150 (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: 2 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -267.505645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.505645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.792960 (E_RNA) where: Base-Base interactions energy: -194.401 where: short stacking energy: -76.167 Base-Backbone interact. energy: 1.134 local terms energy: -83.525793 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -268.308508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.308508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044905 (E_RNA) where: Base-Base interactions energy: -188.036 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.608 local terms energy: -88.400831 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 8.736 (S_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: 1.221429 Total energy: -265.665532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.665532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.017014 (E_RNA) where: Base-Base interactions energy: -186.702 where: short stacking energy: -79.818 Base-Backbone interact. energy: -1.346 local terms energy: -86.968854 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -133.436502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.436502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.972476 (E_RNA) where: Base-Base interactions energy: -79.462 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.493 local terms energy: -60.017457 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -156.898039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.898039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.909323 (E_RNA) where: Base-Base interactions energy: -99.781 where: short stacking energy: -38.241 Base-Backbone interact. energy: 0.187 local terms energy: -60.315717 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 3.011 (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: -310.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.897359 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -88.681 Base-Backbone interact. energy: -1.445 local terms energy: -89.542948 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 9.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -321.974898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.025074 (E_RNA) where: Base-Base interactions energy: -228.834 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.633 local terms energy: -100.557303 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 8.050 (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: 235 Temperature: 1.028571 Total energy: -261.800253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.800253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.705290 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.455 local terms energy: -81.273244 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -284.453769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.453769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.390768 (E_RNA) where: Base-Base interactions energy: -211.436 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.416 local terms energy: -82.539095 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 9.937 (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: 2 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -253.665481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.665481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.970310 (E_RNA) where: Base-Base interactions energy: -187.654 where: short stacking energy: -75.531 Base-Backbone interact. energy: -0.815 local terms energy: -73.500982 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -258.441461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.441461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.589212 (E_RNA) where: Base-Base interactions energy: -187.763 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.614 local terms energy: -79.212132 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -122.864882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.864882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.129422 (E_RNA) where: Base-Base interactions energy: -71.681 where: short stacking energy: -24.516 Base-Backbone interact. energy: -1.088 local terms energy: -59.359608 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: 6.192 Dist. restrs. and SS energy: 9.265 (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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -137.849186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.849186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.140314 (E_RNA) where: Base-Base interactions energy: -76.383 where: short stacking energy: -20.956 Base-Backbone interact. energy: 0.181 local terms energy: -65.937652 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 4.291 (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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -323.788715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.788715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.472290 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -97.214 Base-Backbone interact. energy: 0.052 local terms energy: -98.376072 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -289.153534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.153534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.598617 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.649 local terms energy: -89.213383 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -273.825294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.825294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.098089 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.286 local terms energy: -74.289399 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -253.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.495970 (E_RNA) where: Base-Base interactions energy: -183.085 where: short stacking energy: -58.072 Base-Backbone interact. energy: -0.430 local terms energy: -82.981331 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 13.108 (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: 236 Temperature: 1.157143 Total energy: -273.326941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.326941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.095091 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -82.233 Base-Backbone interact. energy: -0.370 local terms energy: -83.402551 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 6.768 (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: 4 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -273.804250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.249024 (E_RNA) where: Base-Base interactions energy: -197.924 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.547 local terms energy: -85.778817 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 10.445 (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: 8 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -177.871486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.871486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.020991 (E_RNA) where: Base-Base interactions energy: -98.949 where: short stacking energy: -41.810 Base-Backbone interact. energy: -0.515 local terms energy: -80.557092 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -121.837501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.837501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.431770 (E_RNA) where: Base-Base interactions energy: -72.909 where: short stacking energy: -30.011 Base-Backbone interact. energy: 0.870 local terms energy: -57.392404 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -330.220539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.220539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.171572 (E_RNA) where: Base-Base interactions energy: -241.284 where: short stacking energy: -92.206 Base-Backbone interact. energy: 1.154 local terms energy: -98.042018 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 7.951 (S_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: 237 Temperature: 0.964286 Total energy: -293.215209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.215209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.342955 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -75.901 Base-Backbone interact. energy: -0.710 local terms energy: -89.515550 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 9.128 (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: 237 Temperature: 1.028571 Total energy: -296.234422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.234422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.423449 (E_RNA) where: Base-Base interactions energy: -212.328 where: short stacking energy: -83.709 Base-Backbone interact. energy: -0.682 local terms energy: -94.413403 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 11.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -266.750471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.750471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.624913 (E_RNA) where: Base-Base interactions energy: -196.960 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.224 local terms energy: -80.440748 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 10.874 (S_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: 237 Temperature: 1.157143 Total energy: -261.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.970589 (E_RNA) where: Base-Base interactions energy: -188.895 where: short stacking energy: -69.469 Base-Backbone interact. energy: 0.430 local terms energy: -81.505367 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 7.981 (S_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: 237 Temperature: 1.221429 Total energy: -249.544286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.544286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.777726 (E_RNA) where: Base-Base interactions energy: -173.052 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.442 local terms energy: -87.283593 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 11.233 (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: 8 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -164.706942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.706942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.759999 (E_RNA) where: Base-Base interactions energy: -117.733 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.142 local terms energy: -54.885287 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 8.053 (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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -146.645332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.645332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.147131 (E_RNA) where: Base-Base interactions energy: -96.336 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.381 local terms energy: -53.429640 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -5.476 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -332.899114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.899114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.865922 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -92.029 Base-Backbone interact. energy: -0.569 local terms energy: -96.690984 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 6.967 (S_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: 0.964286 Total energy: -292.935597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.935597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.709728 (E_RNA) where: Base-Base interactions energy: -216.845 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.611 local terms energy: -84.253811 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -286.581047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.581047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.519314 (E_RNA) where: Base-Base interactions energy: -221.133 where: short stacking energy: -77.586 Base-Backbone interact. energy: -1.284 local terms energy: -77.102336 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 12.938 (S_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: 238 Temperature: 1.092857 Total energy: -265.687937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.324842 (E_RNA) where: Base-Base interactions energy: -198.901 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.530 local terms energy: -77.893713 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -266.995186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.995186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.006411 (E_RNA) where: Base-Base interactions energy: -197.646 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.893 local terms energy: -80.466529 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -236.215106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.215106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.049806 (E_RNA) where: Base-Base interactions energy: -172.321 where: short stacking energy: -62.313 Base-Backbone interact. energy: -0.541 local terms energy: -75.187583 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 11.835 (S_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: 238 Temperature: 1.285714 Total energy: -191.238771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.238771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.743036 (E_RNA) where: Base-Base interactions energy: -124.341 where: short stacking energy: -51.342 Base-Backbone interact. energy: -0.725 local terms energy: -71.677981 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 5.504 (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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -134.849522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.849522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.169178 (E_RNA) where: Base-Base interactions energy: -77.766 where: short stacking energy: -23.022 Base-Backbone interact. energy: 0.263 local terms energy: -59.666405 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -323.693798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.693798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.164347 (E_RNA) where: Base-Base interactions energy: -223.965 where: short stacking energy: -89.479 Base-Backbone interact. energy: -0.553 local terms energy: -105.646252 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -310.927979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.927979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.169907 (E_RNA) where: Base-Base interactions energy: -224.660 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.795 local terms energy: -99.714915 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 14.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -297.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.050189 (E_RNA) where: Base-Base interactions energy: -214.539 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.728 local terms energy: -89.783676 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 7.932 (S_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: 239 Temperature: 1.092857 Total energy: -261.033870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.033870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.822476 (E_RNA) where: Base-Base interactions energy: -190.080 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.537 local terms energy: -80.205325 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 9.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -269.826454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.826454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.567437 (E_RNA) where: Base-Base interactions energy: -200.709 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.446 local terms energy: -78.412809 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 9.741 (S_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: 239 Temperature: 1.221429 Total energy: -186.776287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.776287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.689070 (E_RNA) where: Base-Base interactions energy: -119.409 where: short stacking energy: -39.116 Base-Backbone interact. energy: -0.426 local terms energy: -74.854102 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 7.913 (S_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: 239 Temperature: 1.285714 Total energy: -245.971971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.971971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.124466 (E_RNA) where: Base-Base interactions energy: -168.721 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.249 local terms energy: -85.154244 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -143.062272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.062272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.491585 (E_RNA) where: Base-Base interactions energy: -88.154 where: short stacking energy: -32.924 Base-Backbone interact. energy: -0.582 local terms energy: -59.754897 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -333.582007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.582007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.067906 (E_RNA) where: Base-Base interactions energy: -232.051 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.741 local terms energy: -106.275624 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -295.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.936158 (E_RNA) where: Base-Base interactions energy: -220.593 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.608 local terms energy: -84.734988 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 9.992 (S_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: 240 Temperature: 1.028571 Total energy: -281.264521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.264521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.998809 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -80.813 Base-Backbone interact. energy: -0.583 local terms energy: -76.583444 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -256.086821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.086821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.792699 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.483 local terms energy: -84.134149 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 12.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -261.056133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.056133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.907284 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -73.392 Base-Backbone interact. energy: -0.204 local terms energy: -78.125005 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -190.526053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.526053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.514809 (E_RNA) where: Base-Base interactions energy: -133.567 where: short stacking energy: -48.594 Base-Backbone interact. energy: -0.187 local terms energy: -65.760502 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 8.989 (S_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: 240 Temperature: 1.285714 Total energy: -213.774107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.774107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.319992 (E_RNA) where: Base-Base interactions energy: -144.153 where: short stacking energy: -57.550 Base-Backbone interact. energy: -1.003 local terms energy: -74.163040 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -161.778248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.778248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.718736 (E_RNA) where: Base-Base interactions energy: -109.825 where: short stacking energy: -42.648 Base-Backbone interact. energy: 2.575 local terms energy: -59.468538 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -309.714089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.714089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.213131 (E_RNA) where: Base-Base interactions energy: -212.543 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.732 local terms energy: -102.938326 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -289.209855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.209855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.024279 (E_RNA) where: Base-Base interactions energy: -208.882 where: short stacking energy: -84.556 Base-Backbone interact. energy: 0.278 local terms energy: -93.420983 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 12.814 (S_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: 241 Temperature: 1.028571 Total energy: -279.524618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.524618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.933470 (E_RNA) where: Base-Base interactions energy: -199.420 where: short stacking energy: -76.921 Base-Backbone interact. energy: -0.417 local terms energy: -94.096739 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 14.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -249.379799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.426880 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -66.833 Base-Backbone interact. energy: -0.414 local terms energy: -70.785858 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -267.913734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.913734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.257868 (E_RNA) where: Base-Base interactions energy: -195.827 where: short stacking energy: -80.402 Base-Backbone interact. energy: -0.341 local terms energy: -80.089564 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -248.863596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.863596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.294452 (E_RNA) where: Base-Base interactions energy: -177.471 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.657 local terms energy: -78.166903 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -187.513831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.513831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.342206 (E_RNA) where: Base-Base interactions energy: -127.794 where: short stacking energy: -49.062 Base-Backbone interact. energy: -0.265 local terms energy: -67.282957 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -159.291991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.291991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.288603 (E_RNA) where: Base-Base interactions energy: -101.640 where: short stacking energy: -38.338 Base-Backbone interact. energy: -0.808 local terms energy: -59.841480 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -329.671992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.671992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.017117 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -87.495 Base-Backbone interact. energy: 0.184 local terms energy: -103.900938 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -297.779110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.779110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.294125 (E_RNA) where: Base-Base interactions energy: -223.550 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.678 local terms energy: -83.066485 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 9.515 (S_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: 242 Temperature: 1.028571 Total energy: -280.272916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.272916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.803665 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -75.903 Base-Backbone interact. energy: -1.259 local terms energy: -85.989398 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 10.531 (S_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: 242 Temperature: 1.092857 Total energy: -260.085278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.085278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.345207 (E_RNA) where: Base-Base interactions energy: -193.847 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.459 local terms energy: -72.039068 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 6.260 (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: 4 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -264.072713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.072713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.011603 (E_RNA) where: Base-Base interactions energy: -186.558 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.928 local terms energy: -84.525714 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -254.736152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.736152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.541570 (E_RNA) where: Base-Base interactions energy: -183.693 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.303 local terms energy: -77.545666 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 6.805 (S_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: 242 Temperature: 1.285714 Total energy: -140.195109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.195109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.890171 (E_RNA) where: Base-Base interactions energy: -77.705 where: short stacking energy: -31.920 Base-Backbone interact. energy: -0.037 local terms energy: -67.148791 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 4.695 (S_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: 242 Temperature: 1.350000 Total energy: -161.359536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.359536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.109689 (E_RNA) where: Base-Base interactions energy: -101.510 where: short stacking energy: -43.652 Base-Backbone interact. energy: -0.215 local terms energy: -62.384467 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -331.488536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.986627 (E_RNA) where: Base-Base interactions energy: -232.688 where: short stacking energy: -99.399 Base-Backbone interact. energy: 2.027 local terms energy: -107.325438 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -295.268390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.268390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.876683 (E_RNA) where: Base-Base interactions energy: -203.704 where: short stacking energy: -79.298 Base-Backbone interact. energy: -1.583 local terms energy: -98.589367 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 8.608 (S_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: 243 Temperature: 1.028571 Total energy: -269.769685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.769685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.087897 (E_RNA) where: Base-Base interactions energy: -189.726 where: short stacking energy: -66.012 Base-Backbone interact. energy: 0.096 local terms energy: -91.457290 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 11.318 (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: 4 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -276.729731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.729731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.067106 (E_RNA) where: Base-Base interactions energy: -204.920 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.564 local terms energy: -79.583399 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -257.036889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.036889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.992555 (E_RNA) where: Base-Base interactions energy: -192.113 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.776 local terms energy: -76.102817 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -9.251 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 11.956 (S_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: 1.221429 Total energy: -257.684641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.684641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.404414 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -69.335 Base-Backbone interact. energy: 0.540 local terms energy: -83.518435 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 9.720 (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: 5 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -178.644059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.644059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.810243 (E_RNA) where: Base-Base interactions energy: -112.055 where: short stacking energy: -48.609 Base-Backbone interact. energy: -0.698 local terms energy: -70.057714 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -170.660116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.660116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.860697 (E_RNA) where: Base-Base interactions energy: -115.577 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.583 local terms energy: -55.699922 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -1.893 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -319.551542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.551542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.683563 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.556 local terms energy: -108.553656 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -286.637431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.637431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.082072 (E_RNA) where: Base-Base interactions energy: -208.441 where: short stacking energy: -79.430 Base-Backbone interact. energy: 0.851 local terms energy: -88.491765 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -269.803641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.803641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.481732 (E_RNA) where: Base-Base interactions energy: -192.831 where: short stacking energy: -66.737 Base-Backbone interact. energy: -0.448 local terms energy: -85.203383 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 8.678 (S_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: 244 Temperature: 1.092857 Total energy: -258.041096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.041096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.292958 (E_RNA) where: Base-Base interactions energy: -176.009 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.341 local terms energy: -88.942842 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -254.976665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.976665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.536518 (E_RNA) where: Base-Base interactions energy: -184.916 where: short stacking energy: -72.039 Base-Backbone interact. energy: -1.578 local terms energy: -83.042563 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 14.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -272.036937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.036937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.804096 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.513 local terms energy: -77.572716 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -178.329253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.329253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.110656 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -41.085 Base-Backbone interact. energy: -0.502 local terms energy: -72.882335 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -171.214955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.214955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.977685 (E_RNA) where: Base-Base interactions energy: -112.122 where: short stacking energy: -46.650 Base-Backbone interact. energy: -0.510 local terms energy: -62.345297 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 3.763 (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: 245 Temperature: 0.900000 Total energy: -317.114357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.914188 (E_RNA) where: Base-Base interactions energy: -223.917 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.629 local terms energy: -99.368620 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -289.982848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.982848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.750766 (E_RNA) where: Base-Base interactions energy: -210.919 where: short stacking energy: -77.116 Base-Backbone interact. energy: 0.445 local terms energy: -91.276650 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 11.768 (S_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: 245 Temperature: 1.028571 Total energy: -268.173977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.173977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.175223 (E_RNA) where: Base-Base interactions energy: -199.886 where: short stacking energy: -79.159 Base-Backbone interact. energy: 0.367 local terms energy: -76.656429 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -261.673261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.673261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601186 (E_RNA) where: Base-Base interactions energy: -183.905 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.695 local terms energy: -84.000843 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 6.928 (S_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: 245 Temperature: 1.157143 Total energy: -237.812853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.812853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.103590 (E_RNA) where: Base-Base interactions energy: -168.873 where: short stacking energy: -64.316 Base-Backbone interact. energy: -0.763 local terms energy: -78.467849 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 10.291 (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: 3 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -244.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.938508 (E_RNA) where: Base-Base interactions energy: -168.393 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.312 local terms energy: -83.233889 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -177.608541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.608541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.151225 (E_RNA) where: Base-Base interactions energy: -122.491 where: short stacking energy: -44.366 Base-Backbone interact. energy: 2.425 local terms energy: -63.085416 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -194.597103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.597103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.937138 (E_RNA) where: Base-Base interactions energy: -128.382 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.794 local terms energy: -70.761786 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -309.158119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.158119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.668627 (E_RNA) where: Base-Base interactions energy: -214.685 where: short stacking energy: -93.391 Base-Backbone interact. energy: 1.049 local terms energy: -101.032298 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -280.897153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.897153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.576925 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -76.884 Base-Backbone interact. energy: -0.427 local terms energy: -79.139647 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 7.680 (S_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: 246 Temperature: 1.028571 Total energy: -277.859407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.859407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.865948 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -69.825 Base-Backbone interact. energy: -0.194 local terms energy: -87.225960 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 11.007 (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: 6 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -280.119310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.119310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.204365 (E_RNA) where: Base-Base interactions energy: -211.056 where: short stacking energy: -82.228 Base-Backbone interact. energy: 2.627 local terms energy: -83.775298 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 12.085 (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: 246 Temperature: 1.157143 Total energy: -221.371386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.371386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.717461 (E_RNA) where: Base-Base interactions energy: -163.662 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.228 local terms energy: -66.827508 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -244.301972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.301972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.694992 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -65.811 Base-Backbone interact. energy: -1.064 local terms energy: -78.621413 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -192.429826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.429826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.526879 (E_RNA) where: Base-Base interactions energy: -121.522 where: short stacking energy: -56.937 Base-Backbone interact. energy: 4.042 local terms energy: -76.046861 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -190.504167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.504167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.950724 (E_RNA) where: Base-Base interactions energy: -120.151 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.424 local terms energy: -79.375047 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -309.318862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.318862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.657682 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -86.717 Base-Backbone interact. energy: -0.474 local terms energy: -100.989408 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -290.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.652224 (E_RNA) where: Base-Base interactions energy: -215.131 where: short stacking energy: -86.794 Base-Backbone interact. energy: -0.260 local terms energy: -85.260872 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 10.635 (S_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: 247 Temperature: 1.028571 Total energy: -276.425087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.425087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.417417 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -70.005 Base-Backbone interact. energy: -1.046 local terms energy: -79.605409 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 9.992 (S_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: 247 Temperature: 1.092857 Total energy: -280.306616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.306616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.833307 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -81.872 Base-Backbone interact. energy: 0.482 local terms energy: -88.007265 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 9.527 (S_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: 1.157143 Total energy: -242.293009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.293009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.033885 (E_RNA) where: Base-Base interactions energy: -158.513 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.202 local terms energy: -94.318829 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 10.741 (S_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: 247 Temperature: 1.221429 Total energy: -261.651077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.651077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.473664 (E_RNA) where: Base-Base interactions energy: -183.454 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.276 local terms energy: -86.744363 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -195.324596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.324596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.835512 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -57.819 Base-Backbone interact. energy: 0.643 local terms energy: -65.697993 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -175.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.744573 (E_RNA) where: Base-Base interactions energy: -112.294 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.835 local terms energy: -67.615899 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -309.576470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.576470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.597026 (E_RNA) where: Base-Base interactions energy: -209.709 where: short stacking energy: -93.810 Base-Backbone interact. energy: -0.640 local terms energy: -105.247530 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -286.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.392534 (E_RNA) where: Base-Base interactions energy: -202.475 where: short stacking energy: -81.667 Base-Backbone interact. energy: -1.081 local terms energy: -89.836262 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 6.807 (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: 248 Temperature: 1.028571 Total energy: -292.584417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.152187 (E_RNA) where: Base-Base interactions energy: -207.605 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.781 local terms energy: -93.765477 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -261.045585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.045585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.095699 (E_RNA) where: Base-Base interactions energy: -193.713 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.597 local terms energy: -78.786226 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -257.757891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.737562 (E_RNA) where: Base-Base interactions energy: -180.892 where: short stacking energy: -65.776 Base-Backbone interact. energy: -1.886 local terms energy: -81.959576 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 6.980 (S_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: 1.221429 Total energy: -231.378238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.378238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.644491 (E_RNA) where: Base-Base interactions energy: -166.336 where: short stacking energy: -68.648 Base-Backbone interact. energy: -0.633 local terms energy: -78.675426 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 14.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -192.725703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.725703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.223886 (E_RNA) where: Base-Base interactions energy: -125.135 where: short stacking energy: -50.803 Base-Backbone interact. energy: 0.101 local terms energy: -69.189296 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 1.498 (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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -166.088958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.088958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.712243 (E_RNA) where: Base-Base interactions energy: -116.725 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.825 local terms energy: -57.162842 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -1.581 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -310.967472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.967472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.852702 (E_RNA) where: Base-Base interactions energy: -223.963 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.464 local terms energy: -93.425319 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -302.047667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.047667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.560691 (E_RNA) where: Base-Base interactions energy: -217.262 where: short stacking energy: -80.124 Base-Backbone interact. energy: -0.568 local terms energy: -92.730314 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -281.411871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.411871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676785 (E_RNA) where: Base-Base interactions energy: -206.597 where: short stacking energy: -83.870 Base-Backbone interact. energy: -0.617 local terms energy: -82.463255 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 8.265 (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: 3 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -263.409727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.409727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.889574 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.302 local terms energy: -81.245118 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 9.480 (S_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: 249 Temperature: 1.157143 Total energy: -253.949671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.949671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.924199 (E_RNA) where: Base-Base interactions energy: -191.151 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.244 local terms energy: -76.529123 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 13.975 (S_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: 249 Temperature: 1.221429 Total energy: -251.119454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.119454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.090901 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.293 local terms energy: -74.166120 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 10.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -162.241543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.241543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.309228 (E_RNA) where: Base-Base interactions energy: -103.283 where: short stacking energy: -40.936 Base-Backbone interact. energy: -0.354 local terms energy: -66.672380 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -178.293218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.293218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.646897 (E_RNA) where: Base-Base interactions energy: -125.243 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.587 local terms energy: -65.816038 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -301.751267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.751267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.249132 (E_RNA) where: Base-Base interactions energy: -218.309 where: short stacking energy: -77.016 Base-Backbone interact. energy: -1.522 local terms energy: -91.418534 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -322.052741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.052741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.191794 (E_RNA) where: Base-Base interactions energy: -228.893 where: short stacking energy: -89.061 Base-Backbone interact. energy: -1.131 local terms energy: -100.167349 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -281.988398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.988398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.023854 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -79.053 Base-Backbone interact. energy: -0.509 local terms energy: -84.475419 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 9.035 (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: 4 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -275.640837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.640837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.410701 (E_RNA) where: Base-Base interactions energy: -198.375 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.458 local terms energy: -86.576905 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 9.770 (S_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: 250 Temperature: 1.157143 Total energy: -265.458165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.458165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.673280 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.404 local terms energy: -78.317298 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -239.725298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.725298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.465271 (E_RNA) where: Base-Base interactions energy: -173.533 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.632 local terms energy: -73.300804 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -183.206758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.206758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.732406 (E_RNA) where: Base-Base interactions energy: -116.306 where: short stacking energy: -41.494 Base-Backbone interact. energy: -0.895 local terms energy: -74.531202 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -165.819634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.819634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.397788 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -34.613 Base-Backbone interact. energy: -1.118 local terms energy: -64.570069 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -299.935365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.935365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.302527 (E_RNA) where: Base-Base interactions energy: -223.224 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.933 local terms energy: -85.145337 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -321.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.018190 (E_RNA) where: Base-Base interactions energy: -228.301 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.754 local terms energy: -99.963307 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -271.370996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.370996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.810138 (E_RNA) where: Base-Base interactions energy: -204.938 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.420 local terms energy: -76.452318 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 10.439 (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: 4 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -285.964043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.964043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.430476 (E_RNA) where: Base-Base interactions energy: -212.192 where: short stacking energy: -82.867 Base-Backbone interact. energy: -0.276 local terms energy: -85.963191 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 12.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -247.797796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.797796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.119611 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -68.751 Base-Backbone interact. energy: -1.030 local terms energy: -83.510628 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 7.322 (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: 2 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -231.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.614083 (E_RNA) where: Base-Base interactions energy: -166.493 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.463 local terms energy: -74.658490 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 9.655 (S_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: 1.285714 Total energy: -185.932710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.932710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.359391 (E_RNA) where: Base-Base interactions energy: -134.200 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.749 local terms energy: -64.410242 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 13.427 (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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -163.753148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.753148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.365607 (E_RNA) where: Base-Base interactions energy: -106.072 where: short stacking energy: -46.438 Base-Backbone interact. energy: 2.023 local terms energy: -63.316161 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 3.612 (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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -314.602554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.602554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204677 (E_RNA) where: Base-Base interactions energy: -218.209 where: short stacking energy: -93.246 Base-Backbone interact. energy: -1.638 local terms energy: -104.357495 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 9.602 (S_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: 0.964286 Total energy: -298.765293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.765293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.829327 (E_RNA) where: Base-Base interactions energy: -228.582 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.929 local terms energy: -77.317920 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -288.406314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.406314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.924442 (E_RNA) where: Base-Base interactions energy: -210.937 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.295 local terms energy: -90.691745 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 13.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -265.733843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.733843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.633655 (E_RNA) where: Base-Base interactions energy: -188.174 where: short stacking energy: -71.976 Base-Backbone interact. energy: 0.569 local terms energy: -87.028978 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -242.832828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.832828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.964435 (E_RNA) where: Base-Base interactions energy: -180.569 where: short stacking energy: -70.370 Base-Backbone interact. energy: -0.966 local terms energy: -74.430399 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 13.132 (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: 1 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -252.362605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.362605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.028549 (E_RNA) where: Base-Base interactions energy: -179.358 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.588 local terms energy: -82.082228 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -175.742991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.742991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.288304 (E_RNA) where: Base-Base interactions energy: -106.782 where: short stacking energy: -47.617 Base-Backbone interact. energy: -1.774 local terms energy: -73.732167 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 6.545 (S_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: 1.350000 Total energy: -183.519160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.519160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.330616 (E_RNA) where: Base-Base interactions energy: -124.453 where: short stacking energy: -52.941 Base-Backbone interact. energy: 1.395 local terms energy: -66.272619 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 5.811 (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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -331.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.573572 (E_RNA) where: Base-Base interactions energy: -231.466 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.496 local terms energy: -104.610880 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -279.514747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.514747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.893976 (E_RNA) where: Base-Base interactions energy: -190.641 where: short stacking energy: -79.057 Base-Backbone interact. energy: -0.284 local terms energy: -95.969406 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -291.325204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.325204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.149945 (E_RNA) where: Base-Base interactions energy: -221.865 where: short stacking energy: -84.819 Base-Backbone interact. energy: -1.280 local terms energy: -76.004942 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -264.547239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.547239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.770088 (E_RNA) where: Base-Base interactions energy: -196.426 where: short stacking energy: -77.837 Base-Backbone interact. energy: -0.658 local terms energy: -80.685491 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 13.223 (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: 3 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -261.934858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.934858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.076059 (E_RNA) where: Base-Base interactions energy: -191.275 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.412 local terms energy: -83.388791 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -275.999348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.999348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.546480 (E_RNA) where: Base-Base interactions energy: -192.803 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.044 local terms energy: -91.699130 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -168.134268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.134268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.763146 (E_RNA) where: Base-Base interactions energy: -101.857 where: short stacking energy: -42.003 Base-Backbone interact. energy: 0.341 local terms energy: -72.247371 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 5.629 (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: 253 Temperature: 1.350000 Total energy: -192.679711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.679711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.756564 (E_RNA) where: Base-Base interactions energy: -119.234 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.419 local terms energy: -78.103897 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -329.188414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.188414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.741122 (E_RNA) where: Base-Base interactions energy: -234.817 where: short stacking energy: -93.066 Base-Backbone interact. energy: -0.380 local terms energy: -98.544199 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 4.553 (S_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: 254 Temperature: 0.964286 Total energy: -303.048040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.377133 (E_RNA) where: Base-Base interactions energy: -209.217 where: short stacking energy: -84.749 Base-Backbone interact. energy: -0.324 local terms energy: -99.836258 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -289.338321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.338321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.704339 (E_RNA) where: Base-Base interactions energy: -222.980 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.703 local terms energy: -74.021361 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -262.453613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.453613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.772076 (E_RNA) where: Base-Base interactions energy: -181.387 where: short stacking energy: -71.410 Base-Backbone interact. energy: 1.343 local terms energy: -90.728669 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 8.318 (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: 254 Temperature: 1.157143 Total energy: -272.165705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.165705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.628690 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -74.844 Base-Backbone interact. energy: -0.334 local terms energy: -84.029431 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 7.463 (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: 3 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -259.205503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.205503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.037303 (E_RNA) where: Base-Base interactions energy: -194.177 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.482 local terms energy: -75.377669 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 10.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -178.007866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.007866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.948840 (E_RNA) where: Base-Base interactions energy: -124.233 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.225 local terms energy: -58.491568 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -171.724199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.724199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.590614 (E_RNA) where: Base-Base interactions energy: -107.656 where: short stacking energy: -43.344 Base-Backbone interact. energy: -0.142 local terms energy: -68.792278 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -324.660434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.660434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.043312 (E_RNA) where: Base-Base interactions energy: -222.506 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.637 local terms energy: -109.899825 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 8.383 (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: 4 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -295.700877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.700877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.868408 (E_RNA) where: Base-Base interactions energy: -211.246 where: short stacking energy: -81.602 Base-Backbone interact. energy: -1.295 local terms energy: -90.327115 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 7.168 (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: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -294.783399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.783399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.686981 (E_RNA) where: Base-Base interactions energy: -209.821 where: short stacking energy: -78.457 Base-Backbone interact. energy: -1.101 local terms energy: -93.765451 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -260.140208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.140208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.654341 (E_RNA) where: Base-Base interactions energy: -191.977 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.478 local terms energy: -81.199548 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 13.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -247.419769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.419769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.031781 (E_RNA) where: Base-Base interactions energy: -180.125 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.319 local terms energy: -75.587163 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 8.612 (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: 3 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -252.734848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.734848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.283259 (E_RNA) where: Base-Base interactions energy: -181.122 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.243 local terms energy: -84.918095 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -186.934056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.934056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.002744 (E_RNA) where: Base-Base interactions energy: -118.915 where: short stacking energy: -48.110 Base-Backbone interact. energy: -0.076 local terms energy: -70.011735 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -175.736693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.736693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.363908 (E_RNA) where: Base-Base interactions energy: -128.483 where: short stacking energy: -47.574 Base-Backbone interact. energy: 0.093 local terms energy: -53.974115 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -319.048312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.048312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.426085 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -94.023 Base-Backbone interact. energy: -1.093 local terms energy: -102.036398 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -275.159592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.159592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.859532 (E_RNA) where: Base-Base interactions energy: -198.064 where: short stacking energy: -79.050 Base-Backbone interact. energy: 0.554 local terms energy: -88.350091 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 10.700 (S_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: 256 Temperature: 1.028571 Total energy: -287.889231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.889231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.090720 (E_RNA) where: Base-Base interactions energy: -212.379 where: short stacking energy: -68.146 Base-Backbone interact. energy: -2.985 local terms energy: -82.726839 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 10.201 (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: 2 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -256.706027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.706027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.357294 (E_RNA) where: Base-Base interactions energy: -182.272 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.399 local terms energy: -88.686335 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 14.651 (S_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: 256 Temperature: 1.157143 Total energy: -258.083669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.083669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.334902 (E_RNA) where: Base-Base interactions energy: -180.937 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.281 local terms energy: -87.117327 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -241.015416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.015416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.556245 (E_RNA) where: Base-Base interactions energy: -173.297 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.524 local terms energy: -75.735001 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -202.483951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.483951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.264319 (E_RNA) where: Base-Base interactions energy: -135.342 where: short stacking energy: -48.907 Base-Backbone interact. energy: -0.168 local terms energy: -69.753818 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 2.780 (S_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: 256 Temperature: 1.350000 Total energy: -172.661274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.661274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.239549 (E_RNA) where: Base-Base interactions energy: -118.397 where: short stacking energy: -42.234 Base-Backbone interact. energy: -0.117 local terms energy: -66.725701 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -323.409266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.409266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.844693 (E_RNA) where: Base-Base interactions energy: -227.783 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.290 local terms energy: -102.771457 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -282.475537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.475537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.257648 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -74.223 Base-Backbone interact. energy: -1.026 local terms energy: -94.888905 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 8.782 (S_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: 257 Temperature: 1.028571 Total energy: -285.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.947977 (E_RNA) where: Base-Base interactions energy: -200.903 where: short stacking energy: -75.959 Base-Backbone interact. energy: -0.172 local terms energy: -93.873020 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 9.203 (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: 257 Temperature: 1.092857 Total energy: -271.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.502376 (E_RNA) where: Base-Base interactions energy: -192.874 where: short stacking energy: -78.374 Base-Backbone interact. energy: 0.865 local terms energy: -89.493420 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -256.475364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.910285 (E_RNA) where: Base-Base interactions energy: -185.276 where: short stacking energy: -68.301 Base-Backbone interact. energy: -1.372 local terms energy: -77.261830 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -233.077905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.077905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.694887 (E_RNA) where: Base-Base interactions energy: -161.196 where: short stacking energy: -64.213 Base-Backbone interact. energy: -0.356 local terms energy: -79.142746 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -189.486220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.486220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.217397 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -55.110 Base-Backbone interact. energy: 0.841 local terms energy: -66.151791 where: bonds (distance) C4'-P energy: -7.160 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 4.731 (S_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: 1.350000 Total energy: -161.233714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.233714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.056001 (E_RNA) where: Base-Base interactions energy: -125.965 where: short stacking energy: -46.412 Base-Backbone interact. energy: -0.803 local terms energy: -45.288206 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: 3.057 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -327.776401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.776401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048216 (E_RNA) where: Base-Base interactions energy: -224.849 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.616 local terms energy: -108.583240 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -288.023898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.023898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.414559 (E_RNA) where: Base-Base interactions energy: -209.746 where: short stacking energy: -76.431 Base-Backbone interact. energy: -0.416 local terms energy: -88.252786 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -276.101033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.101033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.712581 (E_RNA) where: Base-Base interactions energy: -195.030 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.775 local terms energy: -90.907107 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -288.678499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.678499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.721000 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -82.765 Base-Backbone interact. energy: -1.331 local terms energy: -94.920500 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -254.858633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.858633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.448725 (E_RNA) where: Base-Base interactions energy: -178.893 where: short stacking energy: -70.855 Base-Backbone interact. energy: -1.379 local terms energy: -83.175976 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -232.031203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.031203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.553374 (E_RNA) where: Base-Base interactions energy: -159.910 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.423 local terms energy: -79.220218 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 7.522 (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: 8 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -203.333913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.333913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.558568 (E_RNA) where: Base-Base interactions energy: -141.754 where: short stacking energy: -51.429 Base-Backbone interact. energy: -0.624 local terms energy: -67.180675 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -9.165 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 6.225 (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: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -183.540728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.540728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.965677 (E_RNA) where: Base-Base interactions energy: -109.155 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.086 local terms energy: -78.724480 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 4.425 (S_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: 259 Temperature: 0.900000 Total energy: -321.066199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.066199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.866133 (E_RNA) where: Base-Base interactions energy: -226.134 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.208 local terms energy: -101.523415 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -289.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.489058 (E_RNA) where: Base-Base interactions energy: -204.608 where: short stacking energy: -83.245 Base-Backbone interact. energy: -0.828 local terms energy: -91.053213 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 6.775 (S_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: 259 Temperature: 1.028571 Total energy: -254.020903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.020903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.693848 (E_RNA) where: Base-Base interactions energy: -198.384 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.711 local terms energy: -69.599100 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 14.673 (S_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: 259 Temperature: 1.092857 Total energy: -274.981428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.981428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627645 (E_RNA) where: Base-Base interactions energy: -193.912 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.167 local terms energy: -89.548555 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 8.646 (S_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: 259 Temperature: 1.157143 Total energy: -242.211643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.614202 (E_RNA) where: Base-Base interactions energy: -170.585 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.056 local terms energy: -79.973066 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -249.369758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.369758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.501886 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.372 local terms energy: -83.339373 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 9.132 (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: 259 Temperature: 1.285714 Total energy: -196.486751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.486751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.149133 (E_RNA) where: Base-Base interactions energy: -140.979 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.822 local terms energy: -62.348368 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -9.921 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 7.662 (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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -188.447714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.447714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.017826 (E_RNA) where: Base-Base interactions energy: -119.552 where: short stacking energy: -47.505 Base-Backbone interact. energy: -0.560 local terms energy: -70.906134 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -314.477836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.477836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.927995 (E_RNA) where: Base-Base interactions energy: -227.326 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.611 local terms energy: -93.991394 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -288.309781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.309781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.949474 (E_RNA) where: Base-Base interactions energy: -202.138 where: short stacking energy: -82.518 Base-Backbone interact. energy: -1.434 local terms energy: -93.377684 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 8.640 (S_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: 260 Temperature: 1.028571 Total energy: -286.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.245457 (E_RNA) where: Base-Base interactions energy: -204.032 where: short stacking energy: -78.967 Base-Backbone interact. energy: -0.345 local terms energy: -90.868620 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -265.735487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.735487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.348291 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -78.454 Base-Backbone interact. energy: 1.773 local terms energy: -89.638026 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 12.613 (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: 3 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -240.436842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.436842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.056512 (E_RNA) where: Base-Base interactions energy: -167.811 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.068 local terms energy: -81.177509 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -234.154249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.154249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.115732 (E_RNA) where: Base-Base interactions energy: -161.086 where: short stacking energy: -61.351 Base-Backbone interact. energy: -0.703 local terms energy: -80.326721 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -173.812091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.812091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.201436 (E_RNA) where: Base-Base interactions energy: -116.941 where: short stacking energy: -52.957 Base-Backbone interact. energy: 2.588 local terms energy: -60.849261 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -208.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.283102 (E_RNA) where: Base-Base interactions energy: -147.337 where: short stacking energy: -50.816 Base-Backbone interact. energy: -0.538 local terms energy: -71.408115 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 11.111 (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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -318.057411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.057411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.210397 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.639 local terms energy: -109.397481 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -290.278045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.278045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.501681 (E_RNA) where: Base-Base interactions energy: -197.486 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.399 local terms energy: -98.617105 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -262.327886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.327886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483381 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -72.454 Base-Backbone interact. energy: -0.434 local terms energy: -89.635803 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 11.155 (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: 3 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -247.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.445212 (E_RNA) where: Base-Base interactions energy: -171.102 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.276 local terms energy: -86.067377 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -249.163431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.163431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.904565 (E_RNA) where: Base-Base interactions energy: -181.530 where: short stacking energy: -65.579 Base-Backbone interact. energy: -0.446 local terms energy: -77.928067 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 10.741 (S_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: 261 Temperature: 1.221429 Total energy: -249.755721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.755721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.883208 (E_RNA) where: Base-Base interactions energy: -167.102 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.644 local terms energy: -89.136676 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 7.127 (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: 5 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -172.992800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.992800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.341582 (E_RNA) where: Base-Base interactions energy: -112.240 where: short stacking energy: -49.857 Base-Backbone interact. energy: -0.158 local terms energy: -66.943802 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -197.261578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.261578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.004946 (E_RNA) where: Base-Base interactions energy: -126.437 where: short stacking energy: -49.111 Base-Backbone interact. energy: 1.076 local terms energy: -77.643692 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -319.796259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.796259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641372 (E_RNA) where: Base-Base interactions energy: -217.795 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.292 local terms energy: -106.554394 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 4.845 (S_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: 0.964286 Total energy: -282.649218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.649218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.524740 (E_RNA) where: Base-Base interactions energy: -201.398 where: short stacking energy: -88.229 Base-Backbone interact. energy: 0.766 local terms energy: -89.892708 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 7.876 (S_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: 262 Temperature: 1.028571 Total energy: -256.043575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.043575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307798 (E_RNA) where: Base-Base interactions energy: -188.946 where: short stacking energy: -71.309 Base-Backbone interact. energy: 0.539 local terms energy: -76.901449 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -280.579624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.579624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.421160 (E_RNA) where: Base-Base interactions energy: -205.417 where: short stacking energy: -82.301 Base-Backbone interact. energy: -0.416 local terms energy: -85.588022 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -249.947354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.947354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.161529 (E_RNA) where: Base-Base interactions energy: -177.137 where: short stacking energy: -62.795 Base-Backbone interact. energy: 0.782 local terms energy: -83.806370 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 10.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -255.148437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.148437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.699212 (E_RNA) where: Base-Base interactions energy: -184.898 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.206 local terms energy: -79.594440 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -195.845969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.845969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.572021 (E_RNA) where: Base-Base interactions energy: -134.814 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.319 local terms energy: -70.438239 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -195.144733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.144733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.623187 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -56.203 Base-Backbone interact. energy: -0.138 local terms energy: -72.931484 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -310.323674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.457477 (E_RNA) where: Base-Base interactions energy: -205.378 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.480 local terms energy: -107.599258 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -282.818480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.818480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.168023 (E_RNA) where: Base-Base interactions energy: -202.673 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.429 local terms energy: -89.065859 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -286.868097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.868097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.819904 (E_RNA) where: Base-Base interactions energy: -208.953 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.350 local terms energy: -86.517281 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 8.952 (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: 6 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -256.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909001 (E_RNA) where: Base-Base interactions energy: -184.078 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.429 local terms energy: -81.401551 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 9.875 (S_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: 263 Temperature: 1.157143 Total energy: -260.473696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.473696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.243720 (E_RNA) where: Base-Base interactions energy: -191.350 where: short stacking energy: -76.077 Base-Backbone interact. energy: -0.764 local terms energy: -78.129428 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 9.770 (S_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: 1.221429 Total energy: -196.265321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.265321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.080932 (E_RNA) where: Base-Base interactions energy: -126.899 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.120 local terms energy: -79.062611 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 9.816 (S_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: 263 Temperature: 1.285714 Total energy: -241.014402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.014402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.719148 (E_RNA) where: Base-Base interactions energy: -173.678 where: short stacking energy: -60.876 Base-Backbone interact. energy: -0.301 local terms energy: -77.739515 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -205.962959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.962959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.931046 (E_RNA) where: Base-Base interactions energy: -137.721 where: short stacking energy: -52.141 Base-Backbone interact. energy: -0.541 local terms energy: -69.668896 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -270.410831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.410831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.019223 (E_RNA) where: Base-Base interactions energy: -188.099 where: short stacking energy: -73.768 Base-Backbone interact. energy: 0.270 local terms energy: -92.190227 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 9.608 (S_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: 264 Temperature: 0.964286 Total energy: -317.536007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.536007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.718000 (E_RNA) where: Base-Base interactions energy: -231.755 where: short stacking energy: -90.571 Base-Backbone interact. energy: 2.071 local terms energy: -95.034236 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -277.916796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.489006 (E_RNA) where: Base-Base interactions energy: -198.101 where: short stacking energy: -75.966 Base-Backbone interact. energy: -1.297 local terms energy: -88.090783 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 9.572 (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: 264 Temperature: 1.092857 Total energy: -253.914804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.914804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.779405 (E_RNA) where: Base-Base interactions energy: -177.524 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.437 local terms energy: -86.818058 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 10.865 (S_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: 264 Temperature: 1.157143 Total energy: -262.994412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.994412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.387454 (E_RNA) where: Base-Base interactions energy: -182.882 where: short stacking energy: -73.803 Base-Backbone interact. energy: 0.912 local terms energy: -89.417526 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -192.917646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.917646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.101870 (E_RNA) where: Base-Base interactions energy: -125.406 where: short stacking energy: -44.744 Base-Backbone interact. energy: -1.582 local terms energy: -76.114331 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -227.774507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.774507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.498769 (E_RNA) where: Base-Base interactions energy: -160.817 where: short stacking energy: -56.507 Base-Backbone interact. energy: 0.174 local terms energy: -73.855769 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 6.724 (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: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -167.305008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.305008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.160214 (E_RNA) where: Base-Base interactions energy: -110.806 where: short stacking energy: -45.287 Base-Backbone interact. energy: -0.607 local terms energy: -59.746675 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -289.054937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.054937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.842248 (E_RNA) where: Base-Base interactions energy: -205.633 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.927 local terms energy: -92.282161 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 9.787 (S_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: 265 Temperature: 0.964286 Total energy: -315.200123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.200123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577137 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.554 local terms energy: -92.322207 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -267.562791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.562791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238391 (E_RNA) where: Base-Base interactions energy: -197.419 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.266 local terms energy: -81.553824 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 11.676 (S_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: 265 Temperature: 1.092857 Total energy: -263.926716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.926716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.641213 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.211 local terms energy: -81.122421 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -257.831682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.831682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275074 (E_RNA) where: Base-Base interactions energy: -186.923 where: short stacking energy: -66.154 Base-Backbone interact. energy: -1.121 local terms energy: -83.230321 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 13.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -224.034663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.034663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.740922 (E_RNA) where: Base-Base interactions energy: -169.477 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.437 local terms energy: -62.827815 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 8.706 (S_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: 265 Temperature: 1.285714 Total energy: -188.376770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.376770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.888749 (E_RNA) where: Base-Base interactions energy: -132.437 where: short stacking energy: -49.305 Base-Backbone interact. energy: -0.671 local terms energy: -68.780834 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 13.512 (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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -219.469732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.469732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.036152 (E_RNA) where: Base-Base interactions energy: -150.062 where: short stacking energy: -57.044 Base-Backbone interact. energy: -0.144 local terms energy: -75.830329 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -315.705544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.705544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039335 (E_RNA) where: Base-Base interactions energy: -221.513 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.923 local terms energy: -98.602997 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -276.069519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.069519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.233703 (E_RNA) where: Base-Base interactions energy: -195.207 where: short stacking energy: -68.270 Base-Backbone interact. energy: 0.176 local terms energy: -90.201988 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -272.476925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.476925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.402317 (E_RNA) where: Base-Base interactions energy: -184.921 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.691 local terms energy: -93.790067 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 6.925 (S_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: 266 Temperature: 1.092857 Total energy: -284.097631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.097631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.756130 (E_RNA) where: Base-Base interactions energy: -206.097 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.363 local terms energy: -85.295370 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -249.346530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.346530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.090180 (E_RNA) where: Base-Base interactions energy: -172.551 where: short stacking energy: -74.997 Base-Backbone interact. energy: 0.021 local terms energy: -88.560168 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 11.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -258.553047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.553047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.366449 (E_RNA) where: Base-Base interactions energy: -183.464 where: short stacking energy: -58.526 Base-Backbone interact. energy: -0.286 local terms energy: -89.615736 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 14.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -214.211281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.211281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878855 (E_RNA) where: Base-Base interactions energy: -145.014 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.115 local terms energy: -76.749786 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -172.372162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.372162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.109406 (E_RNA) where: Base-Base interactions energy: -128.277 where: short stacking energy: -43.081 Base-Backbone interact. energy: 1.392 local terms energy: -52.224958 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -5.616 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -314.828078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.828078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.474181 (E_RNA) where: Base-Base interactions energy: -222.496 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.316 local terms energy: -97.662075 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -285.199852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.199852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.604810 (E_RNA) where: Base-Base interactions energy: -201.317 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.323 local terms energy: -89.964307 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 6.405 (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: 267 Temperature: 1.028571 Total energy: -265.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.335718 (E_RNA) where: Base-Base interactions energy: -190.946 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.572 local terms energy: -84.817579 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 11.299 (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: 1 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -251.581830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.581830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.508477 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -69.293 Base-Backbone interact. energy: -0.231 local terms energy: -87.796053 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 11.927 (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: 4 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -269.850340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.850340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.970445 (E_RNA) where: Base-Base interactions energy: -201.692 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.335 local terms energy: -76.944049 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -273.854272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.854272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.651916 (E_RNA) where: Base-Base interactions energy: -204.654 where: short stacking energy: -71.232 Base-Backbone interact. energy: -0.808 local terms energy: -84.189683 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 15.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -227.058745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.058745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.345673 (E_RNA) where: Base-Base interactions energy: -155.364 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.303 local terms energy: -78.678535 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -173.986905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.986905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.987003 (E_RNA) where: Base-Base interactions energy: -122.195 where: short stacking energy: -47.861 Base-Backbone interact. energy: 0.436 local terms energy: -65.228328 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 13.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -310.150564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.150564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.376050 (E_RNA) where: Base-Base interactions energy: -220.544 where: short stacking energy: -92.042 Base-Backbone interact. energy: -0.562 local terms energy: -96.270613 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -288.050261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.050261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.310568 (E_RNA) where: Base-Base interactions energy: -199.459 where: short stacking energy: -80.086 Base-Backbone interact. energy: -0.110 local terms energy: -96.742037 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -268.060560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.060560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.614401 (E_RNA) where: Base-Base interactions energy: -195.423 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.290 local terms energy: -82.901409 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -267.963309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.963309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.041961 (E_RNA) where: Base-Base interactions energy: -190.159 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.187 local terms energy: -89.696404 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -248.157866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.157866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.782494 (E_RNA) where: Base-Base interactions energy: -182.220 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.543 local terms energy: -75.019747 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -236.748828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.748828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.617664 (E_RNA) where: Base-Base interactions energy: -164.318 where: short stacking energy: -63.083 Base-Backbone interact. energy: -1.119 local terms energy: -81.180666 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -225.174517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.174517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.824732 (E_RNA) where: Base-Base interactions energy: -163.957 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.271 local terms energy: -68.596606 where: bonds (distance) C4'-P energy: -7.255 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -181.425962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.425962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.704638 (E_RNA) where: Base-Base interactions energy: -121.037 where: short stacking energy: -44.384 Base-Backbone interact. energy: -0.174 local terms energy: -67.493965 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 7.279 (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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -320.455025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.455025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.807512 (E_RNA) where: Base-Base interactions energy: -229.844 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.440 local terms energy: -96.523557 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -26.141 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -298.569006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.569006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.085605 (E_RNA) where: Base-Base interactions energy: -201.088 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.143 local terms energy: -105.855029 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -278.054599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.054599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.052253 (E_RNA) where: Base-Base interactions energy: -194.072 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.487 local terms energy: -94.493304 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -272.187414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.187414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.970092 (E_RNA) where: Base-Base interactions energy: -195.566 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.715 local terms energy: -88.689172 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 12.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -246.428919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.416414 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -84.269 Base-Backbone interact. energy: 3.423 local terms energy: -70.277495 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -237.845116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.845116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.345115 (E_RNA) where: Base-Base interactions energy: -167.222 where: short stacking energy: -61.043 Base-Backbone interact. energy: -1.960 local terms energy: -80.163002 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 11.500 (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: 5 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -217.192770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.192770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.569203 (E_RNA) where: Base-Base interactions energy: -157.371 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.208 local terms energy: -74.990894 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -188.824183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.824183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.245363 (E_RNA) where: Base-Base interactions energy: -128.401 where: short stacking energy: -45.836 Base-Backbone interact. energy: -0.874 local terms energy: -68.969777 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 9.421 (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: 270 Temperature: 0.900000 Total energy: -327.950933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.692301 (E_RNA) where: Base-Base interactions energy: -231.961 where: short stacking energy: -107.876 Base-Backbone interact. energy: 2.315 local terms energy: -105.046362 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 6.741 (S_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: 270 Temperature: 0.964286 Total energy: -285.966294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.966294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.238264 (E_RNA) where: Base-Base interactions energy: -196.421 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.197 local terms energy: -95.619986 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 6.272 (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: 4 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -289.565694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.565694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.747839 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -75.141 Base-Backbone interact. energy: -0.578 local terms energy: -89.664275 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 9.182 (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: 3 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -271.645514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.645514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.220769 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.160 local terms energy: -93.545946 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 12.575 (S_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: 270 Temperature: 1.157143 Total energy: -266.883672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.883672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.969449 (E_RNA) where: Base-Base interactions energy: -193.291 where: short stacking energy: -78.195 Base-Backbone interact. energy: -0.263 local terms energy: -83.415476 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -246.887811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.887811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.758894 (E_RNA) where: Base-Base interactions energy: -168.120 where: short stacking energy: -63.920 Base-Backbone interact. energy: 1.081 local terms energy: -86.719547 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -206.658091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.658091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.064217 (E_RNA) where: Base-Base interactions energy: -148.655 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.775 local terms energy: -64.634785 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -2.855 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 7.406 (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: 270 Temperature: 1.350000 Total energy: -210.521920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.521920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.894480 (E_RNA) where: Base-Base interactions energy: -152.055 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.013 local terms energy: -62.826277 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 4.373 (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: 271 Temperature: 0.900000 Total energy: -323.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.856297 (E_RNA) where: Base-Base interactions energy: -227.226 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.969 local terms energy: -102.661591 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 7.532 (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: 4 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -280.436922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.436922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.212531 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.264 local terms energy: -85.074938 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -276.698715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.698715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392509 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -72.940 Base-Backbone interact. energy: 3.161 local terms energy: -96.832693 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -278.751735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.751735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.352797 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.218 local terms energy: -90.727596 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 11.601 (S_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: 271 Temperature: 1.157143 Total energy: -268.493755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.493755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.302785 (E_RNA) where: Base-Base interactions energy: -191.128 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.661 local terms energy: -88.513648 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 11.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -209.414683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.414683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.017839 (E_RNA) where: Base-Base interactions energy: -130.922 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.305 local terms energy: -83.790928 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -220.774054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.774054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.686529 (E_RNA) where: Base-Base interactions energy: -152.777 where: short stacking energy: -54.145 Base-Backbone interact. energy: -0.055 local terms energy: -73.854716 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 5.912 (S_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: 1.350000 Total energy: -204.562759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.380567 (E_RNA) where: Base-Base interactions energy: -152.105 where: short stacking energy: -63.402 Base-Backbone interact. energy: -0.166 local terms energy: -64.110353 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -3.033 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 11.818 (S_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: -323.687978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.687978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977937 (E_RNA) where: Base-Base interactions energy: -222.000 where: short stacking energy: -86.150 Base-Backbone interact. energy: -1.824 local terms energy: -108.153928 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -296.215111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.215111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.422241 (E_RNA) where: Base-Base interactions energy: -211.575 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.484 local terms energy: -93.362660 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -277.077005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.077005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.472623 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.214 local terms energy: -93.830353 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -263.027974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.027974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.013107 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.908 local terms energy: -86.751382 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 8.985 (S_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: 272 Temperature: 1.157143 Total energy: -260.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.656558 (E_RNA) where: Base-Base interactions energy: -191.325 where: short stacking energy: -75.343 Base-Backbone interact. energy: -0.952 local terms energy: -79.379291 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -202.327814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.327814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.792078 (E_RNA) where: Base-Base interactions energy: -141.347 where: short stacking energy: -53.215 Base-Backbone interact. energy: -0.370 local terms energy: -68.075036 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -219.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680591 (E_RNA) where: Base-Base interactions energy: -160.636 where: short stacking energy: -56.794 Base-Backbone interact. energy: 0.228 local terms energy: -67.272536 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 8.589 (S_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: 272 Temperature: 1.350000 Total energy: -217.296575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.296575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.644069 (E_RNA) where: Base-Base interactions energy: -153.903 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.522 local terms energy: -72.219101 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -326.336862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.336862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.156172 (E_RNA) where: Base-Base interactions energy: -235.264 where: short stacking energy: -89.773 Base-Backbone interact. energy: -1.161 local terms energy: -97.731401 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -278.567082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.567082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.613497 (E_RNA) where: Base-Base interactions energy: -201.904 where: short stacking energy: -71.419 Base-Backbone interact. energy: -1.006 local terms energy: -83.703532 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 8.046 (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: 4 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -281.902517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.902517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.153028 (E_RNA) where: Base-Base interactions energy: -199.809 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.572 local terms energy: -90.771763 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -271.436146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.436146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.066917 (E_RNA) where: Base-Base interactions energy: -197.832 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.389 local terms energy: -81.846427 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 8.631 (S_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: 1.157143 Total energy: -261.138738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.138738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.295749 (E_RNA) where: Base-Base interactions energy: -180.138 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.819 local terms energy: -88.339002 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -236.287694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.287694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.897065 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -60.213 Base-Backbone interact. energy: -2.492 local terms energy: -74.597319 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 15.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -194.911148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.911148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.340378 (E_RNA) where: Base-Base interactions energy: -136.055 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.043 local terms energy: -66.241734 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -221.010031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.010031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.403419 (E_RNA) where: Base-Base interactions energy: -157.263 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.136 local terms energy: -70.003927 where: bonds (distance) C4'-P energy: -7.499 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -325.151923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.151923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.691362 (E_RNA) where: Base-Base interactions energy: -229.847 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.739 local terms energy: -101.105513 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -280.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.934677 (E_RNA) where: Base-Base interactions energy: -193.562 where: short stacking energy: -77.039 Base-Backbone interact. energy: -1.960 local terms energy: -92.412889 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 7.566 (S_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: 274 Temperature: 1.028571 Total energy: -271.966895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.966895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.537083 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -73.665 Base-Backbone interact. energy: 0.040 local terms energy: -84.632808 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -270.810406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.810406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.785095 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -76.784 Base-Backbone interact. energy: -1.257 local terms energy: -86.312695 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 7.975 (S_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: 274 Temperature: 1.157143 Total energy: -259.642537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.509083 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -71.536 Base-Backbone interact. energy: 0.121 local terms energy: -77.782716 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 6.867 (S_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: 274 Temperature: 1.221429 Total energy: -245.279944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.279944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.238720 (E_RNA) where: Base-Base interactions energy: -180.319 where: short stacking energy: -64.948 Base-Backbone interact. energy: -0.790 local terms energy: -81.129637 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 16.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -220.912690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.912690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.276401 (E_RNA) where: Base-Base interactions energy: -139.473 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.275 local terms energy: -89.528351 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 8.364 (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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -212.548428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.548428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179251 (E_RNA) where: Base-Base interactions energy: -142.700 where: short stacking energy: -52.089 Base-Backbone interact. energy: -0.402 local terms energy: -76.076633 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -329.162563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.162563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.056094 (E_RNA) where: Base-Base interactions energy: -227.938 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.769 local terms energy: -108.349199 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -287.424464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625913 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.241 local terms energy: -90.601238 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 7.201 (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: 3 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -279.097728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.097728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.264280 (E_RNA) where: Base-Base interactions energy: -201.872 where: short stacking energy: -87.139 Base-Backbone interact. energy: 1.059 local terms energy: -88.451353 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 10.167 (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: 275 Temperature: 1.092857 Total energy: -270.778124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.778124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.049181 (E_RNA) where: Base-Base interactions energy: -194.394 where: short stacking energy: -76.544 Base-Backbone interact. energy: -0.282 local terms energy: -82.372438 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 6.271 (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: 2 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -250.541590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.541590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.497590 (E_RNA) where: Base-Base interactions energy: -180.286 where: short stacking energy: -72.908 Base-Backbone interact. energy: 0.518 local terms energy: -78.729676 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 7.956 (S_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: 275 Temperature: 1.221429 Total energy: -233.706899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.706899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.688234 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -70.067 Base-Backbone interact. energy: -0.007 local terms energy: -80.826563 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 7.981 (S_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: 275 Temperature: 1.285714 Total energy: -206.742145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.742145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414172 (E_RNA) where: Base-Base interactions energy: -162.448 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.978 local terms energy: -58.988430 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 15.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -180.504455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.504455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.378947 (E_RNA) where: Base-Base interactions energy: -119.659 where: short stacking energy: -52.457 Base-Backbone interact. energy: -0.349 local terms energy: -65.371352 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -326.595734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.595734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219275 (E_RNA) where: Base-Base interactions energy: -233.582 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.746 local terms energy: -96.890929 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -289.113265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.113265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.232390 (E_RNA) where: Base-Base interactions energy: -195.787 where: short stacking energy: -84.900 Base-Backbone interact. energy: -0.428 local terms energy: -102.017584 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 9.119 (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: 276 Temperature: 1.028571 Total energy: -257.541004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.541004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.318953 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.261 local terms energy: -83.291932 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 6.778 (S_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: 276 Temperature: 1.092857 Total energy: -270.662764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.662764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.907000 (E_RNA) where: Base-Base interactions energy: -197.630 where: short stacking energy: -81.995 Base-Backbone interact. energy: -0.512 local terms energy: -80.764596 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -262.689393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.279772 (E_RNA) where: Base-Base interactions energy: -171.857 where: short stacking energy: -77.848 Base-Backbone interact. energy: -0.155 local terms energy: -98.267185 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -213.067990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.067990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.688848 (E_RNA) where: Base-Base interactions energy: -146.337 where: short stacking energy: -65.893 Base-Backbone interact. energy: 1.702 local terms energy: -75.054044 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -187.982648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.982648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.529473 (E_RNA) where: Base-Base interactions energy: -135.625 where: short stacking energy: -57.268 Base-Backbone interact. energy: -0.358 local terms energy: -63.546247 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 11.547 (S_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: 276 Temperature: 1.350000 Total energy: -221.511016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.511016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.831058 (E_RNA) where: Base-Base interactions energy: -162.123 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.755 local terms energy: -74.952839 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 16.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -322.109794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.109794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.767888 (E_RNA) where: Base-Base interactions energy: -227.620 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.187 local terms energy: -101.961124 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -289.085011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.085011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.563184 (E_RNA) where: Base-Base interactions energy: -207.312 where: short stacking energy: -85.420 Base-Backbone interact. energy: -0.323 local terms energy: -88.927643 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -273.516858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.964053 (E_RNA) where: Base-Base interactions energy: -187.845 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.197 local terms energy: -92.922236 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -260.910974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.910974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.828364 (E_RNA) where: Base-Base interactions energy: -185.578 where: short stacking energy: -70.451 Base-Backbone interact. energy: -0.475 local terms energy: -82.775407 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 7.917 (S_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: 277 Temperature: 1.157143 Total energy: -252.487047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.487047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.348949 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -69.926 Base-Backbone interact. energy: 0.633 local terms energy: -72.014488 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -217.981877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.981877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.563668 (E_RNA) where: Base-Base interactions energy: -150.229 where: short stacking energy: -57.101 Base-Backbone interact. energy: -1.133 local terms energy: -75.201207 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 8.582 (S_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: 277 Temperature: 1.285714 Total energy: -190.563172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.563172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.559982 (E_RNA) where: Base-Base interactions energy: -131.242 where: short stacking energy: -49.528 Base-Backbone interact. energy: -0.258 local terms energy: -65.059886 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 5.997 (S_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: 277 Temperature: 1.350000 Total energy: -224.325319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.325319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.907651 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.484 local terms energy: -82.245021 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 17.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -324.608000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832166 (E_RNA) where: Base-Base interactions energy: -229.491 where: short stacking energy: -90.501 Base-Backbone interact. energy: 0.588 local terms energy: -101.929104 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 6.224 (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: 1 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -290.757084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.757084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.655355 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -88.825 Base-Backbone interact. energy: 0.236 local terms energy: -87.666260 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -273.447404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.447404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.097131 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -82.625 Base-Backbone interact. energy: -0.231 local terms energy: -80.237278 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 6.650 (S_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: 278 Temperature: 1.092857 Total energy: -279.032946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.032946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542388 (E_RNA) where: Base-Base interactions energy: -194.409 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.721 local terms energy: -90.412056 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -251.093974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.093974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.110226 (E_RNA) where: Base-Base interactions energy: -172.396 where: short stacking energy: -71.028 Base-Backbone interact. energy: -0.445 local terms energy: -88.269622 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 10.016 (S_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: 278 Temperature: 1.221429 Total energy: -223.530355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.905005 (E_RNA) where: Base-Base interactions energy: -150.111 where: short stacking energy: -57.864 Base-Backbone interact. energy: -0.021 local terms energy: -79.772752 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -218.157945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.157945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.353678 (E_RNA) where: Base-Base interactions energy: -152.613 where: short stacking energy: -52.470 Base-Backbone interact. energy: 1.057 local terms energy: -78.798474 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -199.583333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.583333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.078691 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.820 local terms energy: -65.686102 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 9.495 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -320.917270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.917270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.768117 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.353 local terms energy: -99.213076 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 7.851 (S_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: 279 Temperature: 0.964286 Total energy: -296.387346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.387346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.233549 (E_RNA) where: Base-Base interactions energy: -203.861 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.331 local terms energy: -102.041408 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 9.846 (S_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: 279 Temperature: 1.028571 Total energy: -268.150896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.150896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.739832 (E_RNA) where: Base-Base interactions energy: -193.881 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.299 local terms energy: -84.560632 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -268.750334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.750334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.286072 (E_RNA) where: Base-Base interactions energy: -191.389 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.144 local terms energy: -84.752948 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -258.595886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.595886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.568944 (E_RNA) where: Base-Base interactions energy: -174.324 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.326 local terms energy: -90.919029 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 6.973 (S_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: 279 Temperature: 1.221429 Total energy: -236.088882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.088882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.770536 (E_RNA) where: Base-Base interactions energy: -163.382 where: short stacking energy: -60.596 Base-Backbone interact. energy: -1.582 local terms energy: -79.806616 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 8.682 (S_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: 279 Temperature: 1.285714 Total energy: -226.259099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.259099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.975771 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.023 local terms energy: -92.596166 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -182.973113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.973113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.584284 (E_RNA) where: Base-Base interactions energy: -130.878 where: short stacking energy: -48.031 Base-Backbone interact. energy: -0.645 local terms energy: -63.061608 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -333.629145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.629145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.515630 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.392 local terms energy: -103.839093 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 5.886 (S_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: 280 Temperature: 0.964286 Total energy: -308.286210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.286210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.558132 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.386 local terms energy: -94.257135 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -277.924037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.924037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.803534 (E_RNA) where: Base-Base interactions energy: -199.289 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.301 local terms energy: -89.213299 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -267.560821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.560821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.862046 (E_RNA) where: Base-Base interactions energy: -186.207 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.680 local terms energy: -87.974973 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -231.669421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.669421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.112718 (E_RNA) where: Base-Base interactions energy: -162.131 where: short stacking energy: -64.483 Base-Backbone interact. energy: 0.667 local terms energy: -77.648382 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -248.985138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.639897 (E_RNA) where: Base-Base interactions energy: -174.637 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.258 local terms energy: -80.744981 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 6.655 (S_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: 280 Temperature: 1.285714 Total energy: -223.894989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.894989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472974 (E_RNA) where: Base-Base interactions energy: -145.021 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.148 local terms energy: -85.304062 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -183.376907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.376907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.016302 (E_RNA) where: Base-Base interactions energy: -118.152 where: short stacking energy: -54.468 Base-Backbone interact. energy: -0.642 local terms energy: -75.222415 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 10.639 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -319.023209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.023209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130330 (E_RNA) where: Base-Base interactions energy: -222.526 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.591 local terms energy: -102.013376 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 6.107 (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: 281 Temperature: 0.964286 Total energy: -280.902432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.902432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.124322 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.389 local terms energy: -93.305406 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -277.668728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.668728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.782013 (E_RNA) where: Base-Base interactions energy: -200.340 where: short stacking energy: -72.333 Base-Backbone interact. energy: 0.376 local terms energy: -88.817701 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 11.113 (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: 6 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -233.201883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.201883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.517509 (E_RNA) where: Base-Base interactions energy: -165.807 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.299 local terms energy: -78.411148 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -261.949006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.949006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.560729 (E_RNA) where: Base-Base interactions energy: -179.982 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.946 local terms energy: -86.632168 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 5.612 (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: 281 Temperature: 1.221429 Total energy: -238.577291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.577291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.567172 (E_RNA) where: Base-Base interactions energy: -169.500 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.483 local terms energy: -77.584789 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -233.730690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.730690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.080511 (E_RNA) where: Base-Base interactions energy: -170.598 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.036 local terms energy: -68.447348 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 5.350 (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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -185.953917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.953917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.696297 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -45.930 Base-Backbone interact. energy: -0.941 local terms energy: -68.445048 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -317.783417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.783417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227300 (E_RNA) where: Base-Base interactions energy: -221.046 where: short stacking energy: -93.687 Base-Backbone interact. energy: -1.580 local terms energy: -101.600862 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -283.396910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.396910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.986989 (E_RNA) where: Base-Base interactions energy: -208.376 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.152 local terms energy: -83.459180 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -249.543626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.543626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.469209 (E_RNA) where: Base-Base interactions energy: -163.377 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.940 local terms energy: -93.152475 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 7.926 (S_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: 282 Temperature: 1.092857 Total energy: -268.730855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.730855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.064561 (E_RNA) where: Base-Base interactions energy: -194.755 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.528 local terms energy: -84.781569 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 11.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -259.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989497 (E_RNA) where: Base-Base interactions energy: -182.430 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.408 local terms energy: -83.151521 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 6.914 (S_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: 282 Temperature: 1.221429 Total energy: -251.601922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.601922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.657401 (E_RNA) where: Base-Base interactions energy: -175.430 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.595 local terms energy: -84.632049 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -223.149117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.149117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.091274 (E_RNA) where: Base-Base interactions energy: -156.033 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.148 local terms energy: -76.910463 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 9.942 (S_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: 282 Temperature: 1.350000 Total energy: -178.973822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.973822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.046685 (E_RNA) where: Base-Base interactions energy: -110.706 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.641 local terms energy: -72.699293 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -330.593258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.593258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.701249 (E_RNA) where: Base-Base interactions energy: -230.214 where: short stacking energy: -102.430 Base-Backbone interact. energy: -1.993 local terms energy: -106.494171 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -297.578399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.578399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.795864 (E_RNA) where: Base-Base interactions energy: -215.843 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.243 local terms energy: -90.709193 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -249.268048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.268048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.429386 (E_RNA) where: Base-Base interactions energy: -169.732 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.276 local terms energy: -87.420672 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -260.083101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.083101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.141437 (E_RNA) where: Base-Base interactions energy: -183.590 where: short stacking energy: -75.974 Base-Backbone interact. energy: -1.101 local terms energy: -84.450598 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 9.058 (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: 1 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -266.315865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.285973 (E_RNA) where: Base-Base interactions energy: -187.955 where: short stacking energy: -71.589 Base-Backbone interact. energy: 0.812 local terms energy: -89.142990 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 9.970 (S_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: 1.221429 Total energy: -211.702504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.702504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.090036 (E_RNA) where: Base-Base interactions energy: -150.208 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.150 local terms energy: -69.732160 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -246.179255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.179255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.395205 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -71.104 Base-Backbone interact. energy: 0.475 local terms energy: -83.359276 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -172.569774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.569774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.034992 (E_RNA) where: Base-Base interactions energy: -119.845 where: short stacking energy: -52.987 Base-Backbone interact. energy: 5.786 local terms energy: -64.976049 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 6.465 (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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -299.532401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.532401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.280755 (E_RNA) where: Base-Base interactions energy: -213.074 where: short stacking energy: -88.687 Base-Backbone interact. energy: -1.559 local terms energy: -93.647707 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 8.748 (S_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: 284 Temperature: 0.964286 Total energy: -315.493087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.493087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.857676 (E_RNA) where: Base-Base interactions energy: -220.581 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.776 local terms energy: -101.500426 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 7.365 (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: 284 Temperature: 1.028571 Total energy: -290.018363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.018363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.144147 (E_RNA) where: Base-Base interactions energy: -200.294 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.569 local terms energy: -96.281912 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 7.126 (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: 6 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -233.640076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.640076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.469166 (E_RNA) where: Base-Base interactions energy: -159.945 where: short stacking energy: -65.670 Base-Backbone interact. energy: -0.607 local terms energy: -83.916771 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 10.829 (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: 5 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -239.570935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.570935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.317163 (E_RNA) where: Base-Base interactions energy: -165.877 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.109 local terms energy: -80.331538 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 6.746 (S_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: 284 Temperature: 1.221429 Total energy: -248.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.118171 (E_RNA) where: Base-Base interactions energy: -180.243 where: short stacking energy: -75.802 Base-Backbone interact. energy: -0.179 local terms energy: -76.695466 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 8.189 (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: 284 Temperature: 1.285714 Total energy: -170.689836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.689836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.653118 (E_RNA) where: Base-Base interactions energy: -126.803 where: short stacking energy: -48.885 Base-Backbone interact. energy: -0.120 local terms energy: -56.730291 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 12.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -215.435557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.435557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.417075 (E_RNA) where: Base-Base interactions energy: -146.974 where: short stacking energy: -60.389 Base-Backbone interact. energy: -1.178 local terms energy: -73.264587 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -302.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.283701 (E_RNA) where: Base-Base interactions energy: -212.333 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.485 local terms energy: -97.465191 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -307.223430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.223430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350455 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -94.248 Base-Backbone interact. energy: -1.132 local terms energy: -96.740552 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 7.127 (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: 4 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -291.004656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.004656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.298759 (E_RNA) where: Base-Base interactions energy: -207.462 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.733 local terms energy: -91.103831 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -236.065887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.065887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.619086 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.049 local terms energy: -88.267993 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 10.553 (S_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: 285 Temperature: 1.157143 Total energy: -239.415375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.415375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.374219 (E_RNA) where: Base-Base interactions energy: -168.241 where: short stacking energy: -70.582 Base-Backbone interact. energy: 1.938 local terms energy: -79.070242 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -226.025219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.025219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.365881 (E_RNA) where: Base-Base interactions energy: -159.837 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.353 local terms energy: -73.175909 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 7.341 (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: 285 Temperature: 1.285714 Total energy: -156.152926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.152926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.145537 (E_RNA) where: Base-Base interactions energy: -107.840 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.303 local terms energy: -61.002175 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 12.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -211.501066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.501066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.692754 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -57.110 Base-Backbone interact. energy: -1.019 local terms energy: -68.758794 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -311.845291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.845291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.615931 (E_RNA) where: Base-Base interactions energy: -216.404 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.570 local terms energy: -101.641874 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 6.771 (S_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: 286 Temperature: 0.964286 Total energy: -287.079864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.079864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.870019 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.632 local terms energy: -89.360462 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 7.790 (S_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: 286 Temperature: 1.028571 Total energy: -241.447935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.447935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.994389 (E_RNA) where: Base-Base interactions energy: -158.079 where: short stacking energy: -71.951 Base-Backbone interact. energy: -0.200 local terms energy: -93.715676 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 10.546 (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: 4 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -275.040682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.040682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.368619 (E_RNA) where: Base-Base interactions energy: -203.888 where: short stacking energy: -77.546 Base-Backbone interact. energy: 0.866 local terms energy: -79.346935 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -238.381499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.381499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.544952 (E_RNA) where: Base-Base interactions energy: -174.945 where: short stacking energy: -66.295 Base-Backbone interact. energy: 2.732 local terms energy: -74.331949 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -226.244191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.244191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.297975 (E_RNA) where: Base-Base interactions energy: -164.278 where: short stacking energy: -59.478 Base-Backbone interact. energy: -0.356 local terms energy: -70.663924 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 9.054 (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: 3 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -218.562895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.562895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.327824 (E_RNA) where: Base-Base interactions energy: -169.611 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.077 local terms energy: -61.640055 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -146.482823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.482823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.944122 (E_RNA) where: Base-Base interactions energy: -99.642 where: short stacking energy: -44.547 Base-Backbone interact. energy: -0.663 local terms energy: -60.639346 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 14.461 (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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -312.078631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.078631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.047552 (E_RNA) where: Base-Base interactions energy: -218.590 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.196 local terms energy: -98.261887 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -266.808016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.808016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.231449 (E_RNA) where: Base-Base interactions energy: -188.444 where: short stacking energy: -76.004 Base-Backbone interact. energy: -1.293 local terms energy: -86.494837 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -284.217774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.217774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.917404 (E_RNA) where: Base-Base interactions energy: -197.336 where: short stacking energy: -84.664 Base-Backbone interact. energy: -1.263 local terms energy: -93.318362 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 7.700 (S_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: 287 Temperature: 1.092857 Total energy: -263.555367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.555367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.089241 (E_RNA) where: Base-Base interactions energy: -190.947 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.783 local terms energy: -81.359797 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 9.534 (S_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: 287 Temperature: 1.157143 Total energy: -247.365554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.365554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.602058 (E_RNA) where: Base-Base interactions energy: -173.476 where: short stacking energy: -67.626 Base-Backbone interact. energy: 0.395 local terms energy: -83.521176 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -236.684522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.684522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.349952 (E_RNA) where: Base-Base interactions energy: -166.863 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.954 local terms energy: -78.532281 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -220.878250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.878250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.549426 (E_RNA) where: Base-Base interactions energy: -150.067 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.306 local terms energy: -77.176354 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -155.852739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.852739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.237193 (E_RNA) where: Base-Base interactions energy: -105.256 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.856 local terms energy: -62.125701 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -324.928497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.928497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.862184 (E_RNA) where: Base-Base interactions energy: -223.370 where: short stacking energy: -101.915 Base-Backbone interact. energy: 0.024 local terms energy: -107.516123 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -279.728419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.728419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.391875 (E_RNA) where: Base-Base interactions energy: -198.595 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.221 local terms energy: -91.575939 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 10.663 (S_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: 288 Temperature: 1.028571 Total energy: -252.401110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.737467 (E_RNA) where: Base-Base interactions energy: -171.339 where: short stacking energy: -69.855 Base-Backbone interact. energy: -0.623 local terms energy: -87.775733 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -275.993327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.993327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.126442 (E_RNA) where: Base-Base interactions energy: -197.636 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.658 local terms energy: -84.831922 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -261.683788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.683788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.193391 (E_RNA) where: Base-Base interactions energy: -189.818 where: short stacking energy: -74.013 Base-Backbone interact. energy: -0.750 local terms energy: -80.625594 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 9.510 (S_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: 288 Temperature: 1.221429 Total energy: -250.381180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.381180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.599529 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.370 local terms energy: -80.365857 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 9.218 (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: 5 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -232.613261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.613261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.343083 (E_RNA) where: Base-Base interactions energy: -154.708 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.453 local terms energy: -83.182170 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -161.016682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.016682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.675730 (E_RNA) where: Base-Base interactions energy: -107.336 where: short stacking energy: -31.248 Base-Backbone interact. energy: -0.003 local terms energy: -62.336998 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -318.720716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.720716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.392748 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.146 local terms energy: -105.748052 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 4.672 (S_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: 289 Temperature: 0.964286 Total energy: -283.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.662327 (E_RNA) where: Base-Base interactions energy: -197.843 where: short stacking energy: -87.089 Base-Backbone interact. energy: 0.128 local terms energy: -92.947198 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -269.816796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.527731 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -74.080 Base-Backbone interact. energy: 0.491 local terms energy: -85.539207 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -266.240852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.240852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.102762 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.186 local terms energy: -84.331130 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 7.862 (S_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: 289 Temperature: 1.157143 Total energy: -271.714442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.714442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.443180 (E_RNA) where: Base-Base interactions energy: -192.544 where: short stacking energy: -70.930 Base-Backbone interact. energy: -0.667 local terms energy: -89.232287 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 10.729 (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: 1 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -240.583318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.583318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.382018 (E_RNA) where: Base-Base interactions energy: -165.024 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.858 local terms energy: -80.500220 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 5.799 (S_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: 289 Temperature: 1.285714 Total energy: -233.947705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.947705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.071110 (E_RNA) where: Base-Base interactions energy: -168.480 where: short stacking energy: -68.185 Base-Backbone interact. energy: -0.301 local terms energy: -71.290440 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 6.123 (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: 289 Temperature: 1.350000 Total energy: -160.774097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.774097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.929734 (E_RNA) where: Base-Base interactions energy: -111.326 where: short stacking energy: -47.770 Base-Backbone interact. energy: -0.231 local terms energy: -56.372817 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 7.156 (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: 290 Temperature: 0.900000 Total energy: -322.391737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.391737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.409421 (E_RNA) where: Base-Base interactions energy: -227.950 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.363 local terms energy: -100.095679 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -289.218889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.218889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.467929 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -80.606 Base-Backbone interact. energy: -0.545 local terms energy: -89.697636 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -279.576993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.576993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.549570 (E_RNA) where: Base-Base interactions energy: -196.798 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.316 local terms energy: -91.435981 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -262.634737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.634737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.751588 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -76.571 Base-Backbone interact. energy: -0.687 local terms energy: -86.216846 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -267.040214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.040214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.416054 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.275 local terms energy: -83.099308 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -253.499509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.499509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.810322 (E_RNA) where: Base-Base interactions energy: -177.762 where: short stacking energy: -70.766 Base-Backbone interact. energy: 2.096 local terms energy: -88.144914 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 10.311 (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: 5 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -217.413600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.413600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.723813 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.263 local terms energy: -74.233427 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -207.183116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.183116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.856537 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.991 local terms energy: -72.572088 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -318.531833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.531833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.782168 (E_RNA) where: Base-Base interactions energy: -210.113 where: short stacking energy: -95.789 Base-Backbone interact. energy: -0.692 local terms energy: -112.976752 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 5.250 (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: 4 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -296.356135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.356135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.973964 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.948 local terms energy: -90.053175 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -262.346503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.346503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.863033 (E_RNA) where: Base-Base interactions energy: -183.851 where: short stacking energy: -76.758 Base-Backbone interact. energy: -1.614 local terms energy: -84.397610 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -271.302004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.302004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.119371 (E_RNA) where: Base-Base interactions energy: -188.015 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.910 local terms energy: -92.194861 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 9.817 (S_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: 291 Temperature: 1.157143 Total energy: -241.365347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.365347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.144486 (E_RNA) where: Base-Base interactions energy: -168.272 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.266 local terms energy: -83.606865 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -224.935134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.935134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.314545 (E_RNA) where: Base-Base interactions energy: -152.744 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.503 local terms energy: -80.067123 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -216.432370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.432370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570882 (E_RNA) where: Base-Base interactions energy: -146.717 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.109 local terms energy: -81.744672 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 12.139 (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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -233.278354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.590770 (E_RNA) where: Base-Base interactions energy: -166.740 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.564 local terms energy: -73.286592 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 7.312 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -302.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.215949 (E_RNA) where: Base-Base interactions energy: -213.856 where: short stacking energy: -81.251 Base-Backbone interact. energy: -0.461 local terms energy: -95.899159 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 7.613 (S_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: 292 Temperature: 0.964286 Total energy: -306.404781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.404781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.773604 (E_RNA) where: Base-Base interactions energy: -207.889 where: short stacking energy: -93.269 Base-Backbone interact. energy: 0.001 local terms energy: -103.885853 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -277.067996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.067996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.769716 (E_RNA) where: Base-Base interactions energy: -201.878 where: short stacking energy: -84.344 Base-Backbone interact. energy: -0.022 local terms energy: -84.869339 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 9.702 (S_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: 292 Temperature: 1.092857 Total energy: -271.358397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.358397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.133470 (E_RNA) where: Base-Base interactions energy: -191.799 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.886 local terms energy: -85.448746 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -239.649455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.649455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376023 (E_RNA) where: Base-Base interactions energy: -168.739 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.161 local terms energy: -79.476025 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -226.521392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.521392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.852959 (E_RNA) where: Base-Base interactions energy: -153.923 where: short stacking energy: -60.122 Base-Backbone interact. energy: -0.259 local terms energy: -79.671155 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -210.884655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.884655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.095490 (E_RNA) where: Base-Base interactions energy: -144.639 where: short stacking energy: -62.792 Base-Backbone interact. energy: -0.210 local terms energy: -71.247317 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -216.213362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.213362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611836 (E_RNA) where: Base-Base interactions energy: -154.538 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.552 local terms energy: -67.522469 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 6.398 (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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -301.359232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.359232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.071622 (E_RNA) where: Base-Base interactions energy: -209.877 where: short stacking energy: -89.726 Base-Backbone interact. energy: -0.441 local terms energy: -100.753431 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 9.712 (S_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: 293 Temperature: 0.964286 Total energy: -309.548444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.548444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.387379 (E_RNA) where: Base-Base interactions energy: -217.567 where: short stacking energy: -86.819 Base-Backbone interact. energy: -0.750 local terms energy: -97.071162 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -273.103089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.817237 (E_RNA) where: Base-Base interactions energy: -192.435 where: short stacking energy: -71.066 Base-Backbone interact. energy: -0.408 local terms energy: -90.974310 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 10.714 (S_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: 293 Temperature: 1.092857 Total energy: -251.644655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.644655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.632023 (E_RNA) where: Base-Base interactions energy: -178.278 where: short stacking energy: -74.793 Base-Backbone interact. energy: -0.650 local terms energy: -80.704467 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 7.987 (S_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: 293 Temperature: 1.157143 Total energy: -267.186305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.186305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.572220 (E_RNA) where: Base-Base interactions energy: -195.299 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.648 local terms energy: -77.624784 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -214.718058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.718058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.007566 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -49.792 Base-Backbone interact. energy: -1.329 local terms energy: -63.864064 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 9.290 (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: 8 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -217.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.404842 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.608 local terms energy: -73.081229 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -200.234055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.234055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164361 (E_RNA) where: Base-Base interactions energy: -128.051 where: short stacking energy: -53.189 Base-Backbone interact. energy: -0.305 local terms energy: -80.808403 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 8.930 (S_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: 294 Temperature: 0.900000 Total energy: -309.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099827 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -79.151 Base-Backbone interact. energy: 0.915 local terms energy: -91.898674 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -286.920796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.920796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.665330 (E_RNA) where: Base-Base interactions energy: -201.826 where: short stacking energy: -83.556 Base-Backbone interact. energy: -0.512 local terms energy: -92.326564 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 7.745 (S_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: 294 Temperature: 1.028571 Total energy: -267.851790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.851790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.491908 (E_RNA) where: Base-Base interactions energy: -202.464 where: short stacking energy: -73.632 Base-Backbone interact. energy: 1.188 local terms energy: -76.216212 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 9.640 (S_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: 294 Temperature: 1.092857 Total energy: -266.916733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.916733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.521527 (E_RNA) where: Base-Base interactions energy: -189.678 where: short stacking energy: -73.211 Base-Backbone interact. energy: -1.837 local terms energy: -86.006217 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 10.605 (S_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: 294 Temperature: 1.157143 Total energy: -264.439236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.439236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.783571 (E_RNA) where: Base-Base interactions energy: -183.987 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.142 local terms energy: -86.654181 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -234.707741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.707741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893463 (E_RNA) where: Base-Base interactions energy: -169.581 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.669 local terms energy: -72.643789 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 8.186 (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: 5 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -199.022451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.022451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.091817 (E_RNA) where: Base-Base interactions energy: -143.040 where: short stacking energy: -56.444 Base-Backbone interact. energy: -0.351 local terms energy: -62.701099 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -213.900360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.177850 (E_RNA) where: Base-Base interactions energy: -160.974 where: short stacking energy: -65.711 Base-Backbone interact. energy: -1.098 local terms energy: -61.105958 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -306.062732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.062732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.013796 (E_RNA) where: Base-Base interactions energy: -218.701 where: short stacking energy: -85.505 Base-Backbone interact. energy: 1.088 local terms energy: -93.401335 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -279.185032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.185032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.783556 (E_RNA) where: Base-Base interactions energy: -199.689 where: short stacking energy: -79.035 Base-Backbone interact. energy: -0.513 local terms energy: -85.580884 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 6.599 (S_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: 295 Temperature: 1.028571 Total energy: -278.516877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.516877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.625989 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.635 local terms energy: -78.643033 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 10.109 (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: 6 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -270.885188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.885188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585399 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.479 local terms energy: -87.263813 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 8.700 (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: 3 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -245.567422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.567422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.014433 (E_RNA) where: Base-Base interactions energy: -173.963 where: short stacking energy: -78.490 Base-Backbone interact. energy: 2.657 local terms energy: -80.707594 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 6.447 (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: 5 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -217.809214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.809214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.391136 (E_RNA) where: Base-Base interactions energy: -150.255 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.838 local terms energy: -73.297701 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 6.582 (S_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: 295 Temperature: 1.285714 Total energy: -222.074345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.074345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.960890 (E_RNA) where: Base-Base interactions energy: -152.230 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.353 local terms energy: -77.377467 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 7.887 (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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -201.012217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.012217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.293746 (E_RNA) where: Base-Base interactions energy: -142.347 where: short stacking energy: -58.370 Base-Backbone interact. energy: -1.404 local terms energy: -63.542267 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 6.282 (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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -314.628641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.628641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090847 (E_RNA) where: Base-Base interactions energy: -217.421 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.427 local terms energy: -103.242102 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -275.567905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.567905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.988616 (E_RNA) where: Base-Base interactions energy: -194.502 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.410 local terms energy: -89.076057 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -277.675821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.675821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.876664 (E_RNA) where: Base-Base interactions energy: -194.696 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.895 local terms energy: -88.285917 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -274.651034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.651034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.889036 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -74.100 Base-Backbone interact. energy: 0.269 local terms energy: -84.421466 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -256.140024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.140024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.121724 (E_RNA) where: Base-Base interactions energy: -181.800 where: short stacking energy: -73.822 Base-Backbone interact. energy: -0.760 local terms energy: -83.561502 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 9.982 (S_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: 296 Temperature: 1.221429 Total energy: -219.564019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.564019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.946654 (E_RNA) where: Base-Base interactions energy: -151.235 where: short stacking energy: -55.092 Base-Backbone interact. energy: -0.312 local terms energy: -77.400297 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 9.383 (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: 1 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -201.963095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.963095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.850257 (E_RNA) where: Base-Base interactions energy: -151.424 where: short stacking energy: -61.411 Base-Backbone interact. energy: -0.657 local terms energy: -56.770006 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -188.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.768366 (E_RNA) where: Base-Base interactions energy: -131.207 where: short stacking energy: -54.005 Base-Backbone interact. energy: -1.433 local terms energy: -61.128682 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 5.521 (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: 297 Temperature: 0.900000 Total energy: -316.110060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.110060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.279724 (E_RNA) where: Base-Base interactions energy: -220.256 where: short stacking energy: -81.098 Base-Backbone interact. energy: -0.447 local terms energy: -101.576770 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -296.681422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.681422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.796454 (E_RNA) where: Base-Base interactions energy: -211.853 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.885 local terms energy: -91.057671 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 7.115 (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: 4 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -265.406273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.406273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.712142 (E_RNA) where: Base-Base interactions energy: -197.030 where: short stacking energy: -78.633 Base-Backbone interact. energy: -1.156 local terms energy: -79.525629 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 12.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -280.940071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.940071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.943875 (E_RNA) where: Base-Base interactions energy: -203.091 where: short stacking energy: -71.462 Base-Backbone interact. energy: -1.144 local terms energy: -88.708865 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 12.004 (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: 3 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -255.878855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.878855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.026105 (E_RNA) where: Base-Base interactions energy: -173.933 where: short stacking energy: -71.478 Base-Backbone interact. energy: 1.474 local terms energy: -91.567016 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -195.641757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.641757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.539137 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -50.449 Base-Backbone interact. energy: 1.998 local terms energy: -72.348048 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -219.391965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.391965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.778882 (E_RNA) where: Base-Base interactions energy: -151.641 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.810 local terms energy: -74.328586 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 7.387 (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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -195.654067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.654067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.103749 (E_RNA) where: Base-Base interactions energy: -132.950 where: short stacking energy: -43.921 Base-Backbone interact. energy: -2.341 local terms energy: -66.812753 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 6.450 (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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -297.084445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.084445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.144804 (E_RNA) where: Base-Base interactions energy: -216.197 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.887 local terms energy: -87.061102 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -313.399501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.399501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.924325 (E_RNA) where: Base-Base interactions energy: -221.739 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.767 local terms energy: -98.418931 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -291.002870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.002870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.561918 (E_RNA) where: Base-Base interactions energy: -217.346 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.251 local terms energy: -88.965493 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -255.230555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.230555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.341973 (E_RNA) where: Base-Base interactions energy: -176.095 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.610 local terms energy: -86.637606 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 8.111 (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: 3 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -234.489158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.489158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.851372 (E_RNA) where: Base-Base interactions energy: -158.568 where: short stacking energy: -68.175 Base-Backbone interact. energy: 0.472 local terms energy: -85.755950 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -207.780508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.780508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.511094 (E_RNA) where: Base-Base interactions energy: -133.505 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.952 local terms energy: -78.054494 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 4.731 (S_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: 298 Temperature: 1.285714 Total energy: -213.752661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.752661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.644797 (E_RNA) where: Base-Base interactions energy: -155.847 where: short stacking energy: -60.292 Base-Backbone interact. energy: -1.508 local terms energy: -65.288996 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 8.892 (S_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: 298 Temperature: 1.350000 Total energy: -203.929461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.929461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.162521 (E_RNA) where: Base-Base interactions energy: -142.858 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.225 local terms energy: -68.078801 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -299.810992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.810992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.762605 (E_RNA) where: Base-Base interactions energy: -209.794 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.778 local terms energy: -96.190951 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -302.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.454795 (E_RNA) where: Base-Base interactions energy: -204.227 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.625 local terms energy: -102.602269 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -285.373540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.373540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.368804 (E_RNA) where: Base-Base interactions energy: -209.024 where: short stacking energy: -89.195 Base-Backbone interact. energy: -1.315 local terms energy: -87.030044 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 11.995 (S_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: 1.092857 Total energy: -248.649012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.649012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.569675 (E_RNA) where: Base-Base interactions energy: -174.787 where: short stacking energy: -68.690 Base-Backbone interact. energy: 4.767 local terms energy: -87.550065 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 8.921 (S_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: 299 Temperature: 1.157143 Total energy: -236.362926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.362926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.281040 (E_RNA) where: Base-Base interactions energy: -165.047 where: short stacking energy: -67.652 Base-Backbone interact. energy: 0.954 local terms energy: -81.188422 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 8.918 (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: 8 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -225.300302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.425445 (E_RNA) where: Base-Base interactions energy: -162.234 where: short stacking energy: -53.108 Base-Backbone interact. energy: -0.833 local terms energy: -70.358505 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -8.405 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -190.917783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.917783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.698001 (E_RNA) where: Base-Base interactions energy: -138.360 where: short stacking energy: -57.220 Base-Backbone interact. energy: -0.309 local terms energy: -62.028395 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 9.780 (S_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: 299 Temperature: 1.350000 Total energy: -207.003954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.003954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.061713 (E_RNA) where: Base-Base interactions energy: -135.862 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.306 local terms energy: -78.893828 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -313.529313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.529313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.573365 (E_RNA) where: Base-Base interactions energy: -217.016 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.755 local terms energy: -100.802210 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -302.565976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.565976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.658688 (E_RNA) where: Base-Base interactions energy: -220.024 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.701 local terms energy: -88.933226 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 7.093 (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: 300 Temperature: 1.028571 Total energy: -285.764394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.764394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.542110 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -85.370 Base-Backbone interact. energy: -0.351 local terms energy: -98.996576 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 11.778 (S_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: 300 Temperature: 1.092857 Total energy: -264.017195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.017195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903286 (E_RNA) where: Base-Base interactions energy: -184.215 where: short stacking energy: -78.430 Base-Backbone interact. energy: 5.107 local terms energy: -94.795517 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 9.886 (S_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: 300 Temperature: 1.157143 Total energy: -264.560895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.560895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.309340 (E_RNA) where: Base-Base interactions energy: -188.841 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.003 local terms energy: -84.465378 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 8.748 (S_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: 300 Temperature: 1.221429 Total energy: -226.063380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.063380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.456318 (E_RNA) where: Base-Base interactions energy: -168.576 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.911 local terms energy: -71.969830 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 15.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -224.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.837683 (E_RNA) where: Base-Base interactions energy: -162.234 where: short stacking energy: -65.078 Base-Backbone interact. energy: -0.281 local terms energy: -69.322203 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 7.107 (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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -188.726224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.823641 (E_RNA) where: Base-Base interactions energy: -141.039 where: short stacking energy: -51.939 Base-Backbone interact. energy: 0.552 local terms energy: -60.336756 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 12.097 (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: 301 Temperature: 0.900000 Total energy: -317.163025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.163025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.806853 (E_RNA) where: Base-Base interactions energy: -209.599 where: short stacking energy: -103.282 Base-Backbone interact. energy: 0.816 local terms energy: -113.023574 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -271.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.575770 (E_RNA) where: Base-Base interactions energy: -198.007 where: short stacking energy: -67.894 Base-Backbone interact. energy: -1.818 local terms energy: -86.750672 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 15.226 (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: 6 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -298.218315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.218315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.649355 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -84.288 Base-Backbone interact. energy: -0.707 local terms energy: -94.720063 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 5.431 (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: 4 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -255.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.137473 (E_RNA) where: Base-Base interactions energy: -179.593 where: short stacking energy: -72.053 Base-Backbone interact. energy: -0.756 local terms energy: -82.788502 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 7.449 (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: 3 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -262.341666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.341666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.994289 (E_RNA) where: Base-Base interactions energy: -188.075 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.662 local terms energy: -82.256809 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 8.653 (S_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: 301 Temperature: 1.221429 Total energy: -231.298368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.298368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.104646 (E_RNA) where: Base-Base interactions energy: -169.915 where: short stacking energy: -70.747 Base-Backbone interact. energy: 0.729 local terms energy: -69.918427 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -243.317946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.317946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.507349 (E_RNA) where: Base-Base interactions energy: -177.040 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.890 local terms energy: -77.577401 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 12.189 (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: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -175.491903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.491903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.552302 (E_RNA) where: Base-Base interactions energy: -118.247 where: short stacking energy: -46.566 Base-Backbone interact. energy: -1.204 local terms energy: -72.101732 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 16.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -311.052880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.893846 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -100.279 Base-Backbone interact. energy: 0.039 local terms energy: -102.405946 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -282.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103175 (E_RNA) where: Base-Base interactions energy: -207.919 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.399 local terms energy: -87.785609 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 13.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -267.625782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.625782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.014487 (E_RNA) where: Base-Base interactions energy: -193.538 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.604 local terms energy: -82.871874 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -284.530717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.530717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.755973 (E_RNA) where: Base-Base interactions energy: -194.959 where: short stacking energy: -87.332 Base-Backbone interact. energy: -1.692 local terms energy: -93.104813 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -258.047986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.047986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.578114 (E_RNA) where: Base-Base interactions energy: -185.209 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.779 local terms energy: -80.590094 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -236.109626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.109626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.775299 (E_RNA) where: Base-Base interactions energy: -166.837 where: short stacking energy: -57.088 Base-Backbone interact. energy: -0.439 local terms energy: -77.499332 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -251.988983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.988983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.913523 (E_RNA) where: Base-Base interactions energy: -175.972 where: short stacking energy: -70.494 Base-Backbone interact. energy: 0.195 local terms energy: -82.136325 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -197.803543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.803543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.790821 (E_RNA) where: Base-Base interactions energy: -136.600 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.519 local terms energy: -74.672009 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 13.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -314.133717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.133717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111195 (E_RNA) where: Base-Base interactions energy: -213.091 where: short stacking energy: -89.027 Base-Backbone interact. energy: -0.382 local terms energy: -104.637796 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -270.034453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.034453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.906037 (E_RNA) where: Base-Base interactions energy: -194.988 where: short stacking energy: -79.121 Base-Backbone interact. energy: -1.308 local terms energy: -81.610930 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -272.783552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.783552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.233469 (E_RNA) where: Base-Base interactions energy: -193.088 where: short stacking energy: -82.026 Base-Backbone interact. energy: 0.360 local terms energy: -93.505552 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 13.450 (S_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: 303 Temperature: 1.092857 Total energy: -269.450137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.450137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114483 (E_RNA) where: Base-Base interactions energy: -198.324 where: short stacking energy: -75.084 Base-Backbone interact. energy: -0.559 local terms energy: -80.231711 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 9.664 (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: 3 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -252.533976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.533976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.828649 (E_RNA) where: Base-Base interactions energy: -171.729 where: short stacking energy: -60.266 Base-Backbone interact. energy: -0.601 local terms energy: -89.499086 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 9.295 (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: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -246.598293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.598293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.985270 (E_RNA) where: Base-Base interactions energy: -171.316 where: short stacking energy: -67.581 Base-Backbone interact. energy: -1.522 local terms energy: -79.147495 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -217.392620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.392620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.789568 (E_RNA) where: Base-Base interactions energy: -158.232 where: short stacking energy: -69.965 Base-Backbone interact. energy: -1.031 local terms energy: -65.526880 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 7.397 (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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -202.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.486147 (E_RNA) where: Base-Base interactions energy: -141.094 where: short stacking energy: -57.134 Base-Backbone interact. energy: -1.421 local terms energy: -71.970886 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -322.800878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.800878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.462110 (E_RNA) where: Base-Base interactions energy: -213.964 where: short stacking energy: -98.607 Base-Backbone interact. energy: -1.407 local terms energy: -113.091357 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -291.018851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.018851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.718165 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.489 local terms energy: -88.985285 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -283.465474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.465474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.967144 (E_RNA) where: Base-Base interactions energy: -191.614 where: short stacking energy: -80.619 Base-Backbone interact. energy: 0.000 local terms energy: -97.352946 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -281.781832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.781832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190125 (E_RNA) where: Base-Base interactions energy: -200.793 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.419 local terms energy: -92.977546 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 12.408 (S_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: 304 Temperature: 1.157143 Total energy: -251.868768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.868768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.742058 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -69.750 Base-Backbone interact. energy: 1.584 local terms energy: -71.736831 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -234.866147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.866147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085520 (E_RNA) where: Base-Base interactions energy: -169.057 where: short stacking energy: -73.112 Base-Backbone interact. energy: 0.217 local terms energy: -76.245708 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 10.219 (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: 5 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -200.560414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.560414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.754823 (E_RNA) where: Base-Base interactions energy: -145.639 where: short stacking energy: -54.863 Base-Backbone interact. energy: -0.834 local terms energy: -67.281323 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -7.160 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 13.194 (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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -180.436955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.436955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.673306 (E_RNA) where: Base-Base interactions energy: -123.083 where: short stacking energy: -48.930 Base-Backbone interact. energy: -0.978 local terms energy: -65.612613 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 9.236 (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: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -318.597815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.597815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.288775 (E_RNA) where: Base-Base interactions energy: -224.963 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.409 local terms energy: -99.917233 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -282.560191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.560191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.069108 (E_RNA) where: Base-Base interactions energy: -205.067 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.080 local terms energy: -84.922100 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 7.509 (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: 4 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -276.877368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.877368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.056181 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.532 local terms energy: -93.213588 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -272.299920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.299920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.964015 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.229 local terms energy: -92.175038 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 12.664 (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: 305 Temperature: 1.157143 Total energy: -252.693274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.693274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.967693 (E_RNA) where: Base-Base interactions energy: -178.250 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.790 local terms energy: -80.928398 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 7.274 (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: 305 Temperature: 1.221429 Total energy: -224.044402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.044402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.165114 (E_RNA) where: Base-Base interactions energy: -165.590 where: short stacking energy: -64.650 Base-Backbone interact. energy: 1.723 local terms energy: -70.297971 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -199.631311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.631311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.412791 (E_RNA) where: Base-Base interactions energy: -146.934 where: short stacking energy: -60.435 Base-Backbone interact. energy: -0.207 local terms energy: -57.271116 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -202.502647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.502647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.765930 (E_RNA) where: Base-Base interactions energy: -129.754 where: short stacking energy: -55.583 Base-Backbone interact. energy: -0.476 local terms energy: -80.535833 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -316.276450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.276450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.645358 (E_RNA) where: Base-Base interactions energy: -213.287 where: short stacking energy: -94.669 Base-Backbone interact. energy: 1.050 local terms energy: -110.407972 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 6.369 (S_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: 306 Temperature: 0.964286 Total energy: -288.196950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.196950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.048898 (E_RNA) where: Base-Base interactions energy: -206.611 where: short stacking energy: -82.875 Base-Backbone interact. energy: -1.363 local terms energy: -89.075023 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 8.852 (S_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: 1.028571 Total energy: -282.297841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.297841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.567966 (E_RNA) where: Base-Base interactions energy: -211.689 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.653 local terms energy: -79.225261 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -273.055971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.055971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.764783 (E_RNA) where: Base-Base interactions energy: -195.974 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.271 local terms energy: -85.519112 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -243.943039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.943039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.839564 (E_RNA) where: Base-Base interactions energy: -187.822 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.496 local terms energy: -65.521473 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -240.255281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.255281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.711859 (E_RNA) where: Base-Base interactions energy: -171.255 where: short stacking energy: -72.864 Base-Backbone interact. energy: 0.197 local terms energy: -80.654505 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 11.457 (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: 306 Temperature: 1.285714 Total energy: -223.114994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.114994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.042491 (E_RNA) where: Base-Base interactions energy: -159.802 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.223 local terms energy: -76.018024 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 12.927 (S_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: 306 Temperature: 1.350000 Total energy: -198.125276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.125276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.967222 (E_RNA) where: Base-Base interactions energy: -143.204 where: short stacking energy: -51.671 Base-Backbone interact. energy: 3.151 local terms energy: -64.914078 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -327.768137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.768137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.947526 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.698 local terms energy: -105.064934 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 3.179 (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: 2 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -281.968491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.968491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.195170 (E_RNA) where: Base-Base interactions energy: -205.443 where: short stacking energy: -85.943 Base-Backbone interact. energy: 0.721 local terms energy: -85.473216 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -296.320042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.320042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.668870 (E_RNA) where: Base-Base interactions energy: -210.125 where: short stacking energy: -75.133 Base-Backbone interact. energy: -0.872 local terms energy: -95.671703 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 10.349 (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: 307 Temperature: 1.092857 Total energy: -266.553106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.553106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.790700 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.300 local terms energy: -89.676170 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -231.481787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.481787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.377973 (E_RNA) where: Base-Base interactions energy: -172.173 where: short stacking energy: -61.409 Base-Backbone interact. energy: -0.744 local terms energy: -70.461017 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -236.397407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.397407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.200796 (E_RNA) where: Base-Base interactions energy: -159.919 where: short stacking energy: -68.435 Base-Backbone interact. energy: 0.330 local terms energy: -81.612134 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 4.803 (S_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: 307 Temperature: 1.285714 Total energy: -234.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.325270 (E_RNA) where: Base-Base interactions energy: -175.424 where: short stacking energy: -68.343 Base-Backbone interact. energy: -0.279 local terms energy: -66.622716 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -195.801701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.831712 (E_RNA) where: Base-Base interactions energy: -141.679 where: short stacking energy: -56.911 Base-Backbone interact. energy: 0.582 local terms energy: -68.734896 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 14.030 (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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -320.130122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.130122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.497792 (E_RNA) where: Base-Base interactions energy: -216.153 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.345 local terms energy: -107.999985 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -288.247969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.247969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.579761 (E_RNA) where: Base-Base interactions energy: -204.402 where: short stacking energy: -77.200 Base-Backbone interact. energy: -0.320 local terms energy: -92.858481 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -286.998253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.998253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.052492 (E_RNA) where: Base-Base interactions energy: -213.446 where: short stacking energy: -87.988 Base-Backbone interact. energy: 0.690 local terms energy: -81.296775 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -293.009021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.009021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.172082 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.373 local terms energy: -88.741716 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 8.163 (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: 1 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -250.466922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.466922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.134106 (E_RNA) where: Base-Base interactions energy: -181.574 where: short stacking energy: -73.950 Base-Backbone interact. energy: -0.162 local terms energy: -76.397914 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 7.667 (S_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: 308 Temperature: 1.221429 Total energy: -223.369363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.369363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.281559 (E_RNA) where: Base-Base interactions energy: -163.478 where: short stacking energy: -62.182 Base-Backbone interact. energy: -1.415 local terms energy: -72.387703 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 13.912 (S_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: 308 Temperature: 1.285714 Total energy: -248.232247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.232247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.419975 (E_RNA) where: Base-Base interactions energy: -181.358 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.387 local terms energy: -71.674873 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 5.188 (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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -192.307698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.307698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.085063 (E_RNA) where: Base-Base interactions energy: -135.470 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.122 local terms energy: -69.493415 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 12.777 (S_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: 309 Temperature: 0.900000 Total energy: -322.680007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.680007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.348606 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -99.696 Base-Backbone interact. energy: -0.262 local terms energy: -100.470009 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 7.669 (S_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: 309 Temperature: 0.964286 Total energy: -283.843927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.843927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.670123 (E_RNA) where: Base-Base interactions energy: -208.028 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.425 local terms energy: -86.217071 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -285.606230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.606230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.436079 (E_RNA) where: Base-Base interactions energy: -205.022 where: short stacking energy: -96.365 Base-Backbone interact. energy: -0.178 local terms energy: -86.236140 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -291.318697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.318697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.835813 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.496 local terms energy: -87.750220 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -243.031885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.031885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.109114 (E_RNA) where: Base-Base interactions energy: -166.774 where: short stacking energy: -63.946 Base-Backbone interact. energy: 6.083 local terms energy: -89.418255 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -240.715515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.715515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.176685 (E_RNA) where: Base-Base interactions energy: -180.570 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.509 local terms energy: -69.097273 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -226.364054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.364054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.315810 (E_RNA) where: Base-Base interactions energy: -169.010 where: short stacking energy: -65.213 Base-Backbone interact. energy: -1.142 local terms energy: -66.164274 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -212.266650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.753840 (E_RNA) where: Base-Base interactions energy: -163.856 where: short stacking energy: -64.514 Base-Backbone interact. energy: -0.325 local terms energy: -55.572949 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -2.752 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -319.576847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.576847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.274916 (E_RNA) where: Base-Base interactions energy: -222.849 where: short stacking energy: -106.786 Base-Backbone interact. energy: -1.836 local terms energy: -98.590189 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 3.698 (S_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: 310 Temperature: 0.964286 Total energy: -292.261283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.261283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.776666 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.384 local terms energy: -90.581986 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -313.674721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.674721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.524313 (E_RNA) where: Base-Base interactions energy: -218.491 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.420 local terms energy: -103.613023 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 8.850 (S_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: 310 Temperature: 1.092857 Total energy: -270.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.705806 (E_RNA) where: Base-Base interactions energy: -187.444 where: short stacking energy: -78.714 Base-Backbone interact. energy: -0.175 local terms energy: -92.086913 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -270.428359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.428359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.130181 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.397 local terms energy: -80.137130 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 8.702 (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: 1 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -240.723899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.723899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.538076 (E_RNA) where: Base-Base interactions energy: -171.720 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.244 local terms energy: -75.573538 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 6.814 (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: 8 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -230.178610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.279803 (E_RNA) where: Base-Base interactions energy: -167.343 where: short stacking energy: -61.766 Base-Backbone interact. energy: -1.580 local terms energy: -73.356374 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 12.101 (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: 310 Temperature: 1.350000 Total energy: -221.688120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.688120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.118857 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.418 local terms energy: -71.770091 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -330.798681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.798681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.639102 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.694 local terms energy: -106.917672 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -321.632165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.855112 (E_RNA) where: Base-Base interactions energy: -226.707 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.713 local terms energy: -105.434836 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 11.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -297.414608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.414608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.754490 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.542 local terms energy: -94.023011 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -258.331637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.331637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.239502 (E_RNA) where: Base-Base interactions energy: -181.399 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.358 local terms energy: -85.482406 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 8.908 (S_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: 311 Temperature: 1.157143 Total energy: -262.579243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.579243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.162437 (E_RNA) where: Base-Base interactions energy: -191.927 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.431 local terms energy: -78.804366 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -244.004352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.004352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.681867 (E_RNA) where: Base-Base interactions energy: -167.927 where: short stacking energy: -76.220 Base-Backbone interact. energy: -0.220 local terms energy: -88.535303 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 12.678 (S_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: 311 Temperature: 1.285714 Total energy: -220.693195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.194431 (E_RNA) where: Base-Base interactions energy: -157.699 where: short stacking energy: -64.576 Base-Backbone interact. energy: 0.524 local terms energy: -68.019826 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 4.501 (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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -201.277160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.277160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.439950 (E_RNA) where: Base-Base interactions energy: -153.504 where: short stacking energy: -67.198 Base-Backbone interact. energy: 1.267 local terms energy: -61.202599 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 12.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -317.116606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.116606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.991935 (E_RNA) where: Base-Base interactions energy: -223.288 where: short stacking energy: -87.429 Base-Backbone interact. energy: 0.190 local terms energy: -103.893760 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -304.332965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.632936 (E_RNA) where: Base-Base interactions energy: -211.840 where: short stacking energy: -94.595 Base-Backbone interact. energy: 0.557 local terms energy: -98.349730 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -270.022688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.022688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.918900 (E_RNA) where: Base-Base interactions energy: -181.115 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.465 local terms energy: -94.339651 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -276.305224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.305224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.778464 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.473 local terms energy: -81.879285 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -236.717977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.717977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.293272 (E_RNA) where: Base-Base interactions energy: -151.237 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.496 local terms energy: -91.560359 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -257.237894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.237894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.013889 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.454 local terms energy: -78.552138 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -194.781719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.781719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.727730 (E_RNA) where: Base-Base interactions energy: -138.699 where: short stacking energy: -48.372 Base-Backbone interact. energy: 0.439 local terms energy: -65.468161 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -201.886589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.886589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.477920 (E_RNA) where: Base-Base interactions energy: -146.531 where: short stacking energy: -51.165 Base-Backbone interact. energy: -1.725 local terms energy: -66.222402 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 12.591 (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: 313 Temperature: 0.900000 Total energy: -321.129689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.129689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.054378 (E_RNA) where: Base-Base interactions energy: -227.957 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.527 local terms energy: -101.570953 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -291.514135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.514135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.167872 (E_RNA) where: Base-Base interactions energy: -203.716 where: short stacking energy: -80.904 Base-Backbone interact. energy: 1.118 local terms energy: -94.570153 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -269.574693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.574693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.466039 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.340 local terms energy: -83.719527 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 7.891 (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: 4 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -267.273656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.273656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.280539 (E_RNA) where: Base-Base interactions energy: -179.297 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.229 local terms energy: -97.755324 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -260.035806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.035806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.649826 (E_RNA) where: Base-Base interactions energy: -189.104 where: short stacking energy: -64.184 Base-Backbone interact. energy: -0.447 local terms energy: -78.098420 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 7.614 (S_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: 313 Temperature: 1.221429 Total energy: -250.598164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.598164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.647347 (E_RNA) where: Base-Base interactions energy: -173.699 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.835 local terms energy: -84.112646 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 8.049 (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: 5 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -207.758915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.758915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.880758 (E_RNA) where: Base-Base interactions energy: -154.125 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.319 local terms energy: -60.437100 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 7.122 (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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -184.277520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.277520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.901579 (E_RNA) where: Base-Base interactions energy: -109.054 where: short stacking energy: -51.317 Base-Backbone interact. energy: -1.548 local terms energy: -74.299563 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -7.308 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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -312.120898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.120898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.525106 (E_RNA) where: Base-Base interactions energy: -218.712 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.742 local terms energy: -102.071055 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -292.888304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.888304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.563048 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -90.438 Base-Backbone interact. energy: -1.536 local terms energy: -96.003198 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 4.675 (S_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: 314 Temperature: 1.028571 Total energy: -272.188581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.188581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.171146 (E_RNA) where: Base-Base interactions energy: -198.080 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.871 local terms energy: -80.220408 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 6.983 (S_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: 314 Temperature: 1.092857 Total energy: -250.834990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.834990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.766328 (E_RNA) where: Base-Base interactions energy: -173.279 where: short stacking energy: -66.609 Base-Backbone interact. energy: 0.772 local terms energy: -85.259812 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 6.931 (S_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: 314 Temperature: 1.157143 Total energy: -233.257593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.257593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604426 (E_RNA) where: Base-Base interactions energy: -161.399 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.944 local terms energy: -81.261947 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -260.839416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.839416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.902396 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.614 local terms energy: -82.961753 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 12.063 (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: 5 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -212.360682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.360682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.984564 (E_RNA) where: Base-Base interactions energy: -160.114 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.607 local terms energy: -61.262899 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -174.493550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.493550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.805462 (E_RNA) where: Base-Base interactions energy: -119.677 where: short stacking energy: -50.992 Base-Backbone interact. energy: 2.133 local terms energy: -66.261501 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 9.312 (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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -310.027462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.027462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.854268 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.827 local terms energy: -88.332746 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 6.827 (S_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: 315 Temperature: 0.964286 Total energy: -300.208409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.208409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.434081 (E_RNA) where: Base-Base interactions energy: -210.501 where: short stacking energy: -93.181 Base-Backbone interact. energy: -1.896 local terms energy: -93.036372 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 5.226 (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: 3 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -271.208130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.208130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.967352 (E_RNA) where: Base-Base interactions energy: -195.333 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.723 local terms energy: -83.911254 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 8.759 (S_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: 315 Temperature: 1.092857 Total energy: -261.830869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.830869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.224018 (E_RNA) where: Base-Base interactions energy: -174.507 where: short stacking energy: -72.583 Base-Backbone interact. energy: -2.483 local terms energy: -92.234303 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -248.479678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.479678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.928978 (E_RNA) where: Base-Base interactions energy: -167.504 where: short stacking energy: -69.951 Base-Backbone interact. energy: -1.628 local terms energy: -86.796740 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 7.449 (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: 5 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -225.022888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.120182 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -63.163 Base-Backbone interact. energy: 1.075 local terms energy: -73.270081 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -251.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.653139 (E_RNA) where: Base-Base interactions energy: -182.212 where: short stacking energy: -76.168 Base-Backbone interact. energy: -2.206 local terms energy: -79.235684 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 12.175 (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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -148.922287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.922287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.983920 (E_RNA) where: Base-Base interactions energy: -98.407 where: short stacking energy: -37.316 Base-Backbone interact. energy: -1.222 local terms energy: -57.355063 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -300.790825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.790825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.478144 (E_RNA) where: Base-Base interactions energy: -213.720 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.326 local terms energy: -90.432341 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 3.687 (S_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: 316 Temperature: 0.964286 Total energy: -318.949111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.949111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.792925 (E_RNA) where: Base-Base interactions energy: -221.033 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.684 local terms energy: -104.075778 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 6.844 (S_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: 316 Temperature: 1.028571 Total energy: -287.099102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.099102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.293375 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -78.693 Base-Backbone interact. energy: -1.299 local terms energy: -95.041679 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -277.336879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.336879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.547578 (E_RNA) where: Base-Base interactions energy: -194.021 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.109 local terms energy: -92.416667 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 9.211 (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: 5 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -230.987546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.987546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.947556 (E_RNA) where: Base-Base interactions energy: -164.938 where: short stacking energy: -60.475 Base-Backbone interact. energy: 0.181 local terms energy: -77.189859 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 10.960 (S_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: 316 Temperature: 1.221429 Total energy: -253.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.350714 (E_RNA) where: Base-Base interactions energy: -180.663 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.534 local terms energy: -79.153932 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 7.017 (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: 1 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -253.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.303458 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.482 local terms energy: -96.050190 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 9.976 (S_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: 316 Temperature: 1.350000 Total energy: -146.311818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.311818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.964476 (E_RNA) where: Base-Base interactions energy: -103.858 where: short stacking energy: -32.194 Base-Backbone interact. energy: -1.581 local terms energy: -45.525230 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -314.924144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.924144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.963557 (E_RNA) where: Base-Base interactions energy: -224.166 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.799 local terms energy: -96.998427 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -302.808248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.808248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.780281 (E_RNA) where: Base-Base interactions energy: -211.355 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.631 local terms energy: -99.794978 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 8.972 (S_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: 317 Temperature: 1.028571 Total energy: -306.013380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.013380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.048019 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.842 local terms energy: -90.427087 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 7.035 (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: 5 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -260.671931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.671931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.627486 (E_RNA) where: Base-Base interactions energy: -187.804 where: short stacking energy: -69.476 Base-Backbone interact. energy: -0.030 local terms energy: -79.793466 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 6.956 (S_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: 317 Temperature: 1.157143 Total energy: -265.136478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.136478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.401842 (E_RNA) where: Base-Base interactions energy: -194.023 where: short stacking energy: -79.159 Base-Backbone interact. energy: -0.778 local terms energy: -79.601187 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -251.467927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.467927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.023705 (E_RNA) where: Base-Base interactions energy: -192.773 where: short stacking energy: -73.576 Base-Backbone interact. energy: -0.931 local terms energy: -66.320548 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -255.094950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.094950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.575622 (E_RNA) where: Base-Base interactions energy: -181.729 where: short stacking energy: -65.738 Base-Backbone interact. energy: -2.393 local terms energy: -81.453503 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -146.433374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.433374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.547016 (E_RNA) where: Base-Base interactions energy: -89.202 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.685 local terms energy: -61.659997 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 3.019 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -317.755693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.755693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.152521 (E_RNA) where: Base-Base interactions energy: -230.036 where: short stacking energy: -90.150 Base-Backbone interact. energy: 0.733 local terms energy: -95.849503 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -279.211314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.211314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.652638 (E_RNA) where: Base-Base interactions energy: -195.521 where: short stacking energy: -78.441 Base-Backbone interact. energy: -1.101 local terms energy: -93.030291 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 10.441 (S_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: 318 Temperature: 1.028571 Total energy: -281.199649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.199649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.888668 (E_RNA) where: Base-Base interactions energy: -199.190 where: short stacking energy: -77.354 Base-Backbone interact. energy: -0.288 local terms energy: -90.410617 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -302.499957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.499957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.878228 (E_RNA) where: Base-Base interactions energy: -208.171 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.841 local terms energy: -100.866071 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -255.384785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.384785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.495728 (E_RNA) where: Base-Base interactions energy: -183.824 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.282 local terms energy: -78.390153 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 7.111 (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: 4 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -251.465553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.465553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.596811 (E_RNA) where: Base-Base interactions energy: -187.510 where: short stacking energy: -76.765 Base-Backbone interact. energy: 1.893 local terms energy: -75.979842 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -5.333 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 10.131 (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: 1 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -215.668694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.668694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.076705 (E_RNA) where: Base-Base interactions energy: -155.428 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.684 local terms energy: -67.964482 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 8.408 (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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -144.680887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.680887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.182669 (E_RNA) where: Base-Base interactions energy: -96.196 where: short stacking energy: -39.210 Base-Backbone interact. energy: -0.577 local terms energy: -53.409315 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -8.474 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -308.927067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.927067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.155423 (E_RNA) where: Base-Base interactions energy: -224.656 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.418 local terms energy: -92.081226 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 8.228 (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: 2 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -280.054851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.054851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.396781 (E_RNA) where: Base-Base interactions energy: -209.175 where: short stacking energy: -74.828 Base-Backbone interact. energy: -0.011 local terms energy: -80.210516 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -276.269316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.721666 (E_RNA) where: Base-Base interactions energy: -195.411 where: short stacking energy: -80.935 Base-Backbone interact. energy: -1.153 local terms energy: -88.157005 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -260.623416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.623416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.683317 (E_RNA) where: Base-Base interactions energy: -188.399 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.289 local terms energy: -80.996194 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -282.764336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.764336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.948874 (E_RNA) where: Base-Base interactions energy: -192.926 where: short stacking energy: -78.005 Base-Backbone interact. energy: 2.337 local terms energy: -99.360501 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -250.306312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.306312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.819526 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.893 local terms energy: -76.255023 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -241.824316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.824316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.861834 (E_RNA) where: Base-Base interactions energy: -172.198 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.714 local terms energy: -74.949160 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -166.399806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.399806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.518692 (E_RNA) where: Base-Base interactions energy: -103.331 where: short stacking energy: -46.449 Base-Backbone interact. energy: 2.350 local terms energy: -69.537455 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 4.119 (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: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -279.296590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.296590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.404536 (E_RNA) where: Base-Base interactions energy: -195.137 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.142 local terms energy: -92.125473 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 8.108 (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: 7 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -305.153999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.153999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.458592 (E_RNA) where: Base-Base interactions energy: -218.638 where: short stacking energy: -81.827 Base-Backbone interact. energy: -1.169 local terms energy: -92.652095 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -265.552365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.552365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.923643 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -72.936 Base-Backbone interact. energy: -0.470 local terms energy: -84.495477 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -273.861422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.861422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.661881 (E_RNA) where: Base-Base interactions energy: -195.696 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.290 local terms energy: -85.676660 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -256.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.292050 (E_RNA) where: Base-Base interactions energy: -187.979 where: short stacking energy: -67.250 Base-Backbone interact. energy: -0.600 local terms energy: -81.712545 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 13.489 (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: 6 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -284.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.043691 (E_RNA) where: Base-Base interactions energy: -197.327 where: short stacking energy: -83.123 Base-Backbone interact. energy: -0.673 local terms energy: -93.043176 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -197.194100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.194100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.811062 (E_RNA) where: Base-Base interactions energy: -129.054 where: short stacking energy: -51.756 Base-Backbone interact. energy: -0.044 local terms energy: -74.712335 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -240.484635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.484635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.594023 (E_RNA) where: Base-Base interactions energy: -178.033 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.913 local terms energy: -69.648067 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 8.109 (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: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -280.342760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.217450 (E_RNA) where: Base-Base interactions energy: -193.619 where: short stacking energy: -72.983 Base-Backbone interact. energy: 0.104 local terms energy: -94.702670 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 7.875 (S_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: 321 Temperature: 0.964286 Total energy: -300.419454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.419454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.304972 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.750 local terms energy: -88.172244 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 7.886 (S_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: 1.028571 Total energy: -283.220875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.220875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.101160 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -83.452 Base-Backbone interact. energy: 0.110 local terms energy: -90.006652 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 6.880 (S_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: 321 Temperature: 1.092857 Total energy: -273.782209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.594886 (E_RNA) where: Base-Base interactions energy: -196.759 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.837 local terms energy: -83.998382 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -269.718658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.718658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.223905 (E_RNA) where: Base-Base interactions energy: -190.388 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.850 local terms energy: -86.985880 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -256.553921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.553921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.533776 (E_RNA) where: Base-Base interactions energy: -176.296 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.502 local terms energy: -87.735890 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 7.980 (S_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: 321 Temperature: 1.285714 Total energy: -204.730239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.730239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.314816 (E_RNA) where: Base-Base interactions energy: -138.047 where: short stacking energy: -58.806 Base-Backbone interact. energy: -0.453 local terms energy: -71.815442 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -228.854197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.639031 (E_RNA) where: Base-Base interactions energy: -161.753 where: short stacking energy: -60.934 Base-Backbone interact. energy: -1.497 local terms energy: -74.388684 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 8.785 (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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -308.820139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.820139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.276550 (E_RNA) where: Base-Base interactions energy: -221.062 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.416 local terms energy: -94.798773 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -279.971621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.971621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.685608 (E_RNA) where: Base-Base interactions energy: -191.294 where: short stacking energy: -81.992 Base-Backbone interact. energy: -0.879 local terms energy: -94.512691 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -284.493023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.493023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.334825 (E_RNA) where: Base-Base interactions energy: -202.179 where: short stacking energy: -83.036 Base-Backbone interact. energy: -1.168 local terms energy: -87.988055 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -268.512960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.512960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.165875 (E_RNA) where: Base-Base interactions energy: -196.373 where: short stacking energy: -76.445 Base-Backbone interact. energy: 0.073 local terms energy: -80.865618 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 8.653 (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: 6 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -276.289250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.289250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.041165 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -77.685 Base-Backbone interact. energy: 5.051 local terms energy: -86.147782 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 5.752 (S_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: 322 Temperature: 1.221429 Total energy: -262.140127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.140127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.906517 (E_RNA) where: Base-Base interactions energy: -190.281 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.697 local terms energy: -79.928211 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 8.766 (S_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: 1.285714 Total energy: -221.549681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.036644 (E_RNA) where: Base-Base interactions energy: -154.844 where: short stacking energy: -57.756 Base-Backbone interact. energy: -1.637 local terms energy: -72.554878 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -204.188349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.188349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.455427 (E_RNA) where: Base-Base interactions energy: -146.810 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.987 local terms energy: -64.658040 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 8.267 (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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -302.632644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.632644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.546408 (E_RNA) where: Base-Base interactions energy: -216.115 where: short stacking energy: -79.269 Base-Backbone interact. energy: 0.373 local terms energy: -93.804746 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -304.998578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.998578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.084862 (E_RNA) where: Base-Base interactions energy: -213.336 where: short stacking energy: -87.974 Base-Backbone interact. energy: 0.466 local terms energy: -97.215707 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 5.086 (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: 2 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -259.486715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.486715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.814351 (E_RNA) where: Base-Base interactions energy: -182.106 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.784 local terms energy: -83.923471 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 7.328 (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: 6 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -284.997981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.997981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.763696 (E_RNA) where: Base-Base interactions energy: -205.954 where: short stacking energy: -77.214 Base-Backbone interact. energy: -1.160 local terms energy: -85.650060 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -241.819883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.819883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.473741 (E_RNA) where: Base-Base interactions energy: -169.254 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.397 local terms energy: -82.823004 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 10.654 (S_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: 323 Temperature: 1.221429 Total energy: -251.182365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.182365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.113539 (E_RNA) where: Base-Base interactions energy: -177.624 where: short stacking energy: -64.213 Base-Backbone interact. energy: -0.700 local terms energy: -82.790176 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 9.931 (S_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: 323 Temperature: 1.285714 Total energy: -206.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.311811 (E_RNA) where: Base-Base interactions energy: -137.285 where: short stacking energy: -47.189 Base-Backbone interact. energy: 0.902 local terms energy: -78.928622 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 8.793 (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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -199.014983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.014983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719280 (E_RNA) where: Base-Base interactions energy: -128.429 where: short stacking energy: -53.565 Base-Backbone interact. energy: -0.219 local terms energy: -77.071360 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -306.525479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.525479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.551939 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.708 local terms energy: -93.764130 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -294.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.750578 (E_RNA) where: Base-Base interactions energy: -204.294 where: short stacking energy: -82.695 Base-Backbone interact. energy: -1.059 local terms energy: -94.397877 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 5.468 (S_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: 1.028571 Total energy: -297.711688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.711688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.740389 (E_RNA) where: Base-Base interactions energy: -214.502 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.741 local terms energy: -89.498073 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -264.231871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.231871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.642297 (E_RNA) where: Base-Base interactions energy: -187.505 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.256 local terms energy: -83.881580 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -239.638203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.638203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.231931 (E_RNA) where: Base-Base interactions energy: -171.641 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.979 local terms energy: -74.612832 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -254.154093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.154093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.139157 (E_RNA) where: Base-Base interactions energy: -184.142 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.513 local terms energy: -79.484490 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -221.937773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.937773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.674342 (E_RNA) where: Base-Base interactions energy: -162.306 where: short stacking energy: -63.780 Base-Backbone interact. energy: -0.393 local terms energy: -67.975125 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -203.256499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.256499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.859545 (E_RNA) where: Base-Base interactions energy: -148.913 where: short stacking energy: -57.520 Base-Backbone interact. energy: 0.988 local terms energy: -67.934289 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -304.611285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.611285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.881537 (E_RNA) where: Base-Base interactions energy: -226.957 where: short stacking energy: -85.457 Base-Backbone interact. energy: -1.079 local terms energy: -83.845401 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 7.270 (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: 7 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -297.847343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.847343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.002343 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -91.494 Base-Backbone interact. energy: -1.240 local terms energy: -94.269373 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 5.155 (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: 325 Temperature: 1.028571 Total energy: -291.224451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.224451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.774467 (E_RNA) where: Base-Base interactions energy: -209.681 where: short stacking energy: -84.233 Base-Backbone interact. energy: 0.276 local terms energy: -88.369328 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 6.550 (S_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: 325 Temperature: 1.092857 Total energy: -266.500266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.500266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.776927 (E_RNA) where: Base-Base interactions energy: -179.405 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.802 local terms energy: -93.570073 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -231.346098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.346098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.505394 (E_RNA) where: Base-Base interactions energy: -178.207 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.121 local terms energy: -66.177366 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 13.159 (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: 8 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -243.633904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.633904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.339858 (E_RNA) where: Base-Base interactions energy: -176.241 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.159 local terms energy: -74.940309 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 7.706 (S_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: 325 Temperature: 1.285714 Total energy: -235.863932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.863932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.021438 (E_RNA) where: Base-Base interactions energy: -165.976 where: short stacking energy: -55.541 Base-Backbone interact. energy: 0.599 local terms energy: -80.643687 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 10.158 (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: 325 Temperature: 1.350000 Total energy: -199.284724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.284724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.276847 (E_RNA) where: Base-Base interactions energy: -134.434 where: short stacking energy: -47.764 Base-Backbone interact. energy: -0.520 local terms energy: -69.322647 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -0.521 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 4.992 (S_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: 326 Temperature: 0.900000 Total energy: -316.347601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.347601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.954201 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -94.651 Base-Backbone interact. energy: 0.358 local terms energy: -100.696435 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -297.220227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.220227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.408998 (E_RNA) where: Base-Base interactions energy: -214.179 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.538 local terms energy: -90.691761 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 8.189 (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: 326 Temperature: 1.028571 Total energy: -295.293949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.293949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.669699 (E_RNA) where: Base-Base interactions energy: -204.294 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.910 local terms energy: -96.466207 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -256.942590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.942590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.619073 (E_RNA) where: Base-Base interactions energy: -182.473 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.104 local terms energy: -83.041112 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 8.676 (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: 8 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -236.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.730743 (E_RNA) where: Base-Base interactions energy: -168.718 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.803 local terms energy: -74.209516 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -237.681597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.681597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.937190 (E_RNA) where: Base-Base interactions energy: -171.590 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.190 local terms energy: -73.157465 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 7.256 (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: 1 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -198.449179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.449179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.262037 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -56.469 Base-Backbone interact. energy: -1.711 local terms energy: -73.967106 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 4.813 (S_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: 326 Temperature: 1.350000 Total energy: -213.650081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.650081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.483150 (E_RNA) where: Base-Base interactions energy: -146.155 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.539 local terms energy: -75.789767 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -316.064199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.064199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.650322 (E_RNA) where: Base-Base interactions energy: -215.311 where: short stacking energy: -99.791 Base-Backbone interact. energy: -0.105 local terms energy: -107.234333 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 6.586 (S_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: 0.964286 Total energy: -291.681382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.681382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.550276 (E_RNA) where: Base-Base interactions energy: -207.249 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.619 local terms energy: -91.681550 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 7.869 (S_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: 327 Temperature: 1.028571 Total energy: -278.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.869219 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.645 local terms energy: -90.213344 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 7.126 (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: 2 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -253.122433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.122433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.101501 (E_RNA) where: Base-Base interactions energy: -171.790 where: short stacking energy: -62.405 Base-Backbone interact. energy: -0.483 local terms energy: -88.827605 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 7.979 (S_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: 327 Temperature: 1.157143 Total energy: -242.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.594009 (E_RNA) where: Base-Base interactions energy: -174.686 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.471 local terms energy: -74.436791 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -245.447432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.447432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.414329 (E_RNA) where: Base-Base interactions energy: -177.943 where: short stacking energy: -76.517 Base-Backbone interact. energy: 0.506 local terms energy: -76.976868 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 8.967 (S_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: 1.285714 Total energy: -189.531410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.531410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.211969 (E_RNA) where: Base-Base interactions energy: -137.724 where: short stacking energy: -45.502 Base-Backbone interact. energy: -1.224 local terms energy: -60.263574 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -215.666965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.666965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381713 (E_RNA) where: Base-Base interactions energy: -149.934 where: short stacking energy: -62.496 Base-Backbone interact. energy: -0.458 local terms energy: -74.990440 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 9.715 (S_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: 328 Temperature: 0.900000 Total energy: -305.870492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.870492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.038011 (E_RNA) where: Base-Base interactions energy: -210.402 where: short stacking energy: -86.963 Base-Backbone interact. energy: 1.303 local terms energy: -101.938578 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -309.665600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.665600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.369484 (E_RNA) where: Base-Base interactions energy: -210.995 where: short stacking energy: -92.926 Base-Backbone interact. energy: 0.777 local terms energy: -107.151760 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 7.704 (S_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: 328 Temperature: 1.028571 Total energy: -278.661128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.909115 (E_RNA) where: Base-Base interactions energy: -189.075 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.658 local terms energy: -96.175814 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -256.422991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.422991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.139673 (E_RNA) where: Base-Base interactions energy: -187.379 where: short stacking energy: -65.990 Base-Backbone interact. energy: -0.593 local terms energy: -78.167712 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -237.899564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.899564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.640702 (E_RNA) where: Base-Base interactions energy: -167.184 where: short stacking energy: -60.979 Base-Backbone interact. energy: 0.285 local terms energy: -80.741373 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -244.638286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.638286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.143775 (E_RNA) where: Base-Base interactions energy: -171.019 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.187 local terms energy: -80.937271 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -203.948868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.948868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.719455 (E_RNA) where: Base-Base interactions energy: -145.671 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.675 local terms energy: -67.372903 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 9.771 (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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -175.460164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.460164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.508672 (E_RNA) where: Base-Base interactions energy: -109.882 where: short stacking energy: -42.020 Base-Backbone interact. energy: -0.586 local terms energy: -75.039994 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 10.049 (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: 329 Temperature: 0.900000 Total energy: -314.646016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.646016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.196047 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.522 local terms energy: -101.864192 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 6.550 (S_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: 329 Temperature: 0.964286 Total energy: -302.596029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.596029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.413692 (E_RNA) where: Base-Base interactions energy: -212.879 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.916 local terms energy: -95.618613 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 6.818 (S_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: 329 Temperature: 1.028571 Total energy: -280.515087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.515087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.604577 (E_RNA) where: Base-Base interactions energy: -192.517 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.934 local terms energy: -93.154390 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 6.089 (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: 2 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -260.669312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.669312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.331942 (E_RNA) where: Base-Base interactions energy: -185.077 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.319 local terms energy: -82.936027 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -221.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.394047 (E_RNA) where: Base-Base interactions energy: -157.027 where: short stacking energy: -61.073 Base-Backbone interact. energy: -1.335 local terms energy: -70.032100 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 7.385 (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: 8 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -231.850012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.850012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.696855 (E_RNA) where: Base-Base interactions energy: -155.928 where: short stacking energy: -65.797 Base-Backbone interact. energy: -0.341 local terms energy: -82.427861 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -234.105556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.105556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.211602 (E_RNA) where: Base-Base interactions energy: -152.163 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.293 local terms energy: -92.756511 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 11.106 (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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -201.227837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.227837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.737225 (E_RNA) where: Base-Base interactions energy: -142.135 where: short stacking energy: -50.915 Base-Backbone interact. energy: -0.045 local terms energy: -65.558058 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -308.966661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.497106 (E_RNA) where: Base-Base interactions energy: -216.198 where: short stacking energy: -90.984 Base-Backbone interact. energy: -0.061 local terms energy: -97.237956 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -305.097907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.097907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147687 (E_RNA) where: Base-Base interactions energy: -209.632 where: short stacking energy: -87.639 Base-Backbone interact. energy: -0.483 local terms energy: -101.032022 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 6.050 (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: 2 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -278.129680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.129680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.295422 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.558 local terms energy: -86.124991 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -277.182367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.182367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.742823 (E_RNA) where: Base-Base interactions energy: -189.259 where: short stacking energy: -73.948 Base-Backbone interact. energy: 0.107 local terms energy: -95.591069 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -208.549206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.549206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.141532 (E_RNA) where: Base-Base interactions energy: -134.158 where: short stacking energy: -51.846 Base-Backbone interact. energy: -0.249 local terms energy: -81.735183 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: 7.592 (S_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: 330 Temperature: 1.221429 Total energy: -231.220179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.220179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.862760 (E_RNA) where: Base-Base interactions energy: -166.571 where: short stacking energy: -67.834 Base-Backbone interact. energy: -0.663 local terms energy: -71.628873 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -220.475273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.475273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.200008 (E_RNA) where: Base-Base interactions energy: -161.314 where: short stacking energy: -68.457 Base-Backbone interact. energy: -0.509 local terms energy: -74.377558 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 15.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -195.105827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.105827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.127021 (E_RNA) where: Base-Base interactions energy: -124.849 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.718 local terms energy: -76.560462 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -315.094154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.094154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.139645 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -87.656 Base-Backbone interact. energy: 0.143 local terms energy: -100.036215 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -304.804228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.804228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.713823 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -86.974 Base-Backbone interact. energy: 1.769 local terms energy: -96.455022 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 4.910 (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: 2 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -267.629128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.905961 (E_RNA) where: Base-Base interactions energy: -183.354 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.538 local terms energy: -90.014052 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -263.968783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.968783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.432716 (E_RNA) where: Base-Base interactions energy: -186.355 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.495 local terms energy: -83.582633 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 6.464 (S_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: 1.157143 Total energy: -197.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.290910 (E_RNA) where: Base-Base interactions energy: -134.926 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.112 local terms energy: -68.252934 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -196.433935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.433935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.224354 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -48.155 Base-Backbone interact. energy: -1.067 local terms energy: -75.312288 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 9.790 (S_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: 331 Temperature: 1.285714 Total energy: -215.676987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.676987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.393360 (E_RNA) where: Base-Base interactions energy: -142.740 where: short stacking energy: -51.952 Base-Backbone interact. energy: -1.009 local terms energy: -78.644078 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 6.716 (S_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: 331 Temperature: 1.350000 Total energy: -224.427872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.427872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.182713 (E_RNA) where: Base-Base interactions energy: -156.378 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.713 local terms energy: -74.091080 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -316.753537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.753537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.343024 (E_RNA) where: Base-Base interactions energy: -210.174 where: short stacking energy: -84.338 Base-Backbone interact. energy: -0.387 local terms energy: -112.782398 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 6.589 (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: 7 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -304.542106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.542106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.425018 (E_RNA) where: Base-Base interactions energy: -213.389 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.787 local terms energy: -97.249199 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 6.883 (S_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: 332 Temperature: 1.028571 Total energy: -266.719401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.719401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.370249 (E_RNA) where: Base-Base interactions energy: -180.048 where: short stacking energy: -86.302 Base-Backbone interact. energy: -0.265 local terms energy: -95.057663 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -262.374430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.374430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.148905 (E_RNA) where: Base-Base interactions energy: -193.473 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.611 local terms energy: -77.065161 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -204.400071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.400071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.999023 (E_RNA) where: Base-Base interactions energy: -143.111 where: short stacking energy: -51.950 Base-Backbone interact. energy: -0.369 local terms energy: -67.518529 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -209.095900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.095900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.614445 (E_RNA) where: Base-Base interactions energy: -139.553 where: short stacking energy: -55.199 Base-Backbone interact. energy: 0.192 local terms energy: -77.254121 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 7.519 (S_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: 332 Temperature: 1.285714 Total energy: -219.723460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.723460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.222970 (E_RNA) where: Base-Base interactions energy: -143.536 where: short stacking energy: -52.765 Base-Backbone interact. energy: 0.473 local terms energy: -82.159452 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -207.683184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.683184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493938 (E_RNA) where: Base-Base interactions energy: -148.708 where: short stacking energy: -56.416 Base-Backbone interact. energy: 0.333 local terms energy: -66.118939 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 6.811 (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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -313.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807135 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -95.816 Base-Backbone interact. energy: 1.272 local terms energy: -100.097125 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 7.874 (S_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: 333 Temperature: 0.964286 Total energy: -303.238672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.332307 (E_RNA) where: Base-Base interactions energy: -214.635 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.262 local terms energy: -97.435291 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 9.094 (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: 5 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -276.080745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.080745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.464421 (E_RNA) where: Base-Base interactions energy: -193.164 where: short stacking energy: -83.289 Base-Backbone interact. energy: 0.198 local terms energy: -90.498326 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -273.548107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.548107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.310376 (E_RNA) where: Base-Base interactions energy: -192.268 where: short stacking energy: -81.368 Base-Backbone interact. energy: 0.321 local terms energy: -91.363796 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 9.762 (S_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: 333 Temperature: 1.157143 Total energy: -215.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.722507 (E_RNA) where: Base-Base interactions energy: -148.969 where: short stacking energy: -59.429 Base-Backbone interact. energy: 0.869 local terms energy: -75.622546 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 8.075 (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: 1 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -228.677577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.677577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.358712 (E_RNA) where: Base-Base interactions energy: -162.701 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.351 local terms energy: -75.306215 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -202.620834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.620834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.950026 (E_RNA) where: Base-Base interactions energy: -138.112 where: short stacking energy: -56.318 Base-Backbone interact. energy: -1.313 local terms energy: -68.524666 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -201.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.280846 (E_RNA) where: Base-Base interactions energy: -148.956 where: short stacking energy: -52.530 Base-Backbone interact. energy: -0.501 local terms energy: -57.823591 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -318.544957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.544957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.999718 (E_RNA) where: Base-Base interactions energy: -233.449 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.329 local terms energy: -96.221346 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -319.972335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.972335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596615 (E_RNA) where: Base-Base interactions energy: -228.832 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.320 local terms energy: -97.444980 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -287.782478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.782478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.425055 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -89.698 Base-Backbone interact. energy: -1.097 local terms energy: -91.454403 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -256.940065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.940065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.044871 (E_RNA) where: Base-Base interactions energy: -182.117 where: short stacking energy: -71.445 Base-Backbone interact. energy: -0.209 local terms energy: -84.719080 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -226.819217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.819217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733126 (E_RNA) where: Base-Base interactions energy: -155.100 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.437 local terms energy: -78.196437 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 6.914 (S_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: 334 Temperature: 1.221429 Total energy: -221.892671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.892671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.514206 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.847 local terms energy: -73.710544 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 6.622 (S_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: 334 Temperature: 1.285714 Total energy: -212.414853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.321552 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.355 local terms energy: -76.739405 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 6.907 (S_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: 334 Temperature: 1.350000 Total energy: -171.111567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.111567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.927886 (E_RNA) where: Base-Base interactions energy: -117.860 where: short stacking energy: -41.366 Base-Backbone interact. energy: -0.240 local terms energy: -63.828115 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 10.816 (S_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: 335 Temperature: 0.900000 Total energy: -313.795803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.795803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.439416 (E_RNA) where: Base-Base interactions energy: -230.683 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.211 local terms energy: -92.545771 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 9.644 (S_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: 335 Temperature: 0.964286 Total energy: -316.820811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.820811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.388970 (E_RNA) where: Base-Base interactions energy: -219.265 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.401 local terms energy: -103.722920 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -294.997467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.997467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.143289 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -76.192 Base-Backbone interact. energy: -1.379 local terms energy: -94.831259 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -262.851328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.851328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.319791 (E_RNA) where: Base-Base interactions energy: -183.774 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.852 local terms energy: -85.693839 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 7.468 (S_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: 335 Temperature: 1.157143 Total energy: -237.600812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.600812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.207491 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -67.129 Base-Backbone interact. energy: -0.803 local terms energy: -82.941076 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 7.607 (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: 335 Temperature: 1.221429 Total energy: -222.485231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.485231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.558399 (E_RNA) where: Base-Base interactions energy: -156.944 where: short stacking energy: -61.039 Base-Backbone interact. energy: 0.210 local terms energy: -72.824624 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 7.073 (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: 335 Temperature: 1.285714 Total energy: -193.830813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.830813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.333415 (E_RNA) where: Base-Base interactions energy: -140.636 where: short stacking energy: -50.079 Base-Backbone interact. energy: -0.353 local terms energy: -61.344631 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -181.930967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.930967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.280960 (E_RNA) where: Base-Base interactions energy: -121.973 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.900 local terms energy: -69.407680 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -313.771085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.771085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.694019 (E_RNA) where: Base-Base interactions energy: -215.645 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.476 local terms energy: -104.573555 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 6.923 (S_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: 336 Temperature: 0.964286 Total energy: -307.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.995082 (E_RNA) where: Base-Base interactions energy: -229.318 where: short stacking energy: -88.455 Base-Backbone interact. energy: -1.017 local terms energy: -88.660055 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -284.426855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.426855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.181292 (E_RNA) where: Base-Base interactions energy: -199.986 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.540 local terms energy: -94.655975 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 10.754 (S_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: 336 Temperature: 1.092857 Total energy: -262.360591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.360591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.278239 (E_RNA) where: Base-Base interactions energy: -195.871 where: short stacking energy: -81.524 Base-Backbone interact. energy: 1.128 local terms energy: -73.534988 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 5.918 (S_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: 336 Temperature: 1.157143 Total energy: -224.857085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.857085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161205 (E_RNA) where: Base-Base interactions energy: -146.940 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.735 local terms energy: -83.486126 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -216.241474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.241474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.294975 (E_RNA) where: Base-Base interactions energy: -144.422 where: short stacking energy: -48.766 Base-Backbone interact. energy: -1.526 local terms energy: -77.346463 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 7.054 (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: 4 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -191.320081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921704 (E_RNA) where: Base-Base interactions energy: -137.269 where: short stacking energy: -51.889 Base-Backbone interact. energy: 0.246 local terms energy: -65.898371 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 11.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -187.699522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.699522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.309394 (E_RNA) where: Base-Base interactions energy: -145.402 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.195 local terms energy: -49.711593 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 7.610 (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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -322.579867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.800530 (E_RNA) where: Base-Base interactions energy: -224.185 where: short stacking energy: -88.799 Base-Backbone interact. energy: -1.048 local terms energy: -102.567708 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -300.751949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.751949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.532678 (E_RNA) where: Base-Base interactions energy: -211.780 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.673 local terms energy: -97.080510 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 8.781 (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: 7 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -295.469719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.469719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.654571 (E_RNA) where: Base-Base interactions energy: -198.554 where: short stacking energy: -83.912 Base-Backbone interact. energy: -1.125 local terms energy: -100.975823 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 5.185 (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: 2 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -245.954677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.954677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.866701 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.082 local terms energy: -76.109045 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 9.912 (S_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: 337 Temperature: 1.157143 Total energy: -219.290067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.290067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.212582 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -54.868 Base-Backbone interact. energy: -0.505 local terms energy: -84.660798 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -230.322935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.322935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.963225 (E_RNA) where: Base-Base interactions energy: -167.925 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.626 local terms energy: -70.412052 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -209.173616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.173616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.819927 (E_RNA) where: Base-Base interactions energy: -149.689 where: short stacking energy: -73.353 Base-Backbone interact. energy: -0.190 local terms energy: -68.941228 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -210.767930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.767930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.053893 (E_RNA) where: Base-Base interactions energy: -139.821 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.318 local terms energy: -75.914899 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 5.286 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -316.963414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.963414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.704274 (E_RNA) where: Base-Base interactions energy: -231.180 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.725 local terms energy: -91.799459 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -300.946808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.946808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.397463 (E_RNA) where: Base-Base interactions energy: -218.169 where: short stacking energy: -80.292 Base-Backbone interact. energy: 1.844 local terms energy: -94.071786 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -293.570429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.105667 (E_RNA) where: Base-Base interactions energy: -206.602 where: short stacking energy: -85.127 Base-Backbone interact. energy: -0.946 local terms energy: -93.557757 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 7.535 (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: 2 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -242.067114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.067114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890130 (E_RNA) where: Base-Base interactions energy: -177.864 where: short stacking energy: -80.755 Base-Backbone interact. energy: 0.011 local terms energy: -75.037383 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 10.823 (S_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: 338 Temperature: 1.157143 Total energy: -232.779961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.382269 (E_RNA) where: Base-Base interactions energy: -155.989 where: short stacking energy: -59.298 Base-Backbone interact. energy: -0.330 local terms energy: -81.063330 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -226.516592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.516592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.876993 (E_RNA) where: Base-Base interactions energy: -169.242 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.643 local terms energy: -67.991847 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -203.432975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.294725 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -49.763 Base-Backbone interact. energy: 2.268 local terms energy: -80.968949 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 5.862 (S_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: 338 Temperature: 1.350000 Total energy: -195.215219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.215219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.031910 (E_RNA) where: Base-Base interactions energy: -135.473 where: short stacking energy: -49.094 Base-Backbone interact. energy: -0.794 local terms energy: -67.765218 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -315.217183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.217183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.821204 (E_RNA) where: Base-Base interactions energy: -222.527 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.272 local terms energy: -100.021823 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 7.604 (S_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: 339 Temperature: 0.964286 Total energy: -301.570635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.570635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.477749 (E_RNA) where: Base-Base interactions energy: -208.179 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.235 local terms energy: -97.063706 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 3.907 (S_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: 339 Temperature: 1.028571 Total energy: -311.082847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.082847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.283158 (E_RNA) where: Base-Base interactions energy: -219.638 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.588 local terms energy: -98.056673 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -223.098430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.098430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.222699 (E_RNA) where: Base-Base interactions energy: -157.905 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.964 local terms energy: -71.353590 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -209.273246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.273246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.838430 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -48.723 Base-Backbone interact. energy: -0.420 local terms energy: -72.429266 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 5.565 (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: 1 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -230.290871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.290871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.422860 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.681 local terms energy: -84.585401 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 9.132 (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: 339 Temperature: 1.285714 Total energy: -177.464413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.310344 (E_RNA) where: Base-Base interactions energy: -117.738 where: short stacking energy: -43.633 Base-Backbone interact. energy: 0.098 local terms energy: -70.669820 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -179.187597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335781 (E_RNA) where: Base-Base interactions energy: -132.348 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.556 local terms energy: -52.431652 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -0.294 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -318.405432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.405432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.504913 (E_RNA) where: Base-Base interactions energy: -216.564 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.799 local terms energy: -108.142160 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 7.099 (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: 7 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -305.832138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.832138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.330744 (E_RNA) where: Base-Base interactions energy: -207.589 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.054 local terms energy: -103.687287 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -292.414660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.414660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823153 (E_RNA) where: Base-Base interactions energy: -211.933 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.425 local terms energy: -87.464279 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 7.408 (S_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: 340 Temperature: 1.092857 Total energy: -233.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.962699 (E_RNA) where: Base-Base interactions energy: -149.692 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.192 local terms energy: -88.079160 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -211.359320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.359320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.069967 (E_RNA) where: Base-Base interactions energy: -145.043 where: short stacking energy: -60.991 Base-Backbone interact. energy: 0.114 local terms energy: -76.140926 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 9.711 (S_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: 340 Temperature: 1.221429 Total energy: -239.237267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.237267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.105627 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.233 local terms energy: -72.310150 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 10.868 (S_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: 340 Temperature: 1.285714 Total energy: -179.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.623104 (E_RNA) where: Base-Base interactions energy: -120.315 where: short stacking energy: -48.777 Base-Backbone interact. energy: 0.361 local terms energy: -66.669660 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 7.567 (S_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: 340 Temperature: 1.350000 Total energy: -166.290483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.290483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.715889 (E_RNA) where: Base-Base interactions energy: -103.999 where: short stacking energy: -44.488 Base-Backbone interact. energy: 0.184 local terms energy: -65.900341 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 3.425 (S_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: 341 Temperature: 0.900000 Total energy: -307.819654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.819654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.869879 (E_RNA) where: Base-Base interactions energy: -212.489 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.657 local terms energy: -101.723915 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 7.050 (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: 7 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -303.725652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.725652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.629873 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -94.607 Base-Backbone interact. energy: -0.168 local terms energy: -98.777822 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 5.904 (S_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: 341 Temperature: 1.028571 Total energy: -295.083750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.083750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.242927 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.392 local terms energy: -85.342368 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 5.159 (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: 341 Temperature: 1.092857 Total energy: -236.227072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.227072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.855388 (E_RNA) where: Base-Base interactions energy: -168.081 where: short stacking energy: -68.573 Base-Backbone interact. energy: 0.381 local terms energy: -74.154933 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -234.160589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.160589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.975453 (E_RNA) where: Base-Base interactions energy: -165.009 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.482 local terms energy: -78.483541 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -252.569555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.569555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.883322 (E_RNA) where: Base-Base interactions energy: -181.449 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.121 local terms energy: -82.313458 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 11.314 (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: 4 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -186.978630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.978630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.851463 (E_RNA) where: Base-Base interactions energy: -133.401 where: short stacking energy: -57.762 Base-Backbone interact. energy: -0.266 local terms energy: -66.184017 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -167.860750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.860750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.413328 (E_RNA) where: Base-Base interactions energy: -113.031 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.409 local terms energy: -55.973678 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 1.553 (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: 342 Temperature: 0.900000 Total energy: -328.561013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.561013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.613504 (E_RNA) where: Base-Base interactions energy: -229.301 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.204 local terms energy: -106.108518 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 7.052 (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: 342 Temperature: 0.964286 Total energy: -300.497639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.497639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.075519 (E_RNA) where: Base-Base interactions energy: -208.153 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.403 local terms energy: -100.519244 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 8.578 (S_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: 342 Temperature: 1.028571 Total energy: -295.438724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.438724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.508522 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.074 local terms energy: -93.336957 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -233.918487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.918487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.217276 (E_RNA) where: Base-Base interactions energy: -161.898 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.302 local terms energy: -77.017594 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -252.698065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.698065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642565 (E_RNA) where: Base-Base interactions energy: -175.588 where: short stacking energy: -72.487 Base-Backbone interact. energy: -1.298 local terms energy: -87.756600 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 11.944 (S_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: 342 Temperature: 1.221429 Total energy: -225.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.301903 (E_RNA) where: Base-Base interactions energy: -163.825 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.346 local terms energy: -71.131692 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 9.492 (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: 4 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -199.189578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.189578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.659105 (E_RNA) where: Base-Base interactions energy: -135.174 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.816 local terms energy: -73.668819 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -175.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.476242 (E_RNA) where: Base-Base interactions energy: -109.830 where: short stacking energy: -49.221 Base-Backbone interact. energy: 2.375 local terms energy: -70.020919 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -326.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.624404 (E_RNA) where: Base-Base interactions energy: -232.825 where: short stacking energy: -92.611 Base-Backbone interact. energy: -0.517 local terms energy: -100.282804 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 7.617 (S_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: 343 Temperature: 0.964286 Total energy: -305.334522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.334522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.025225 (E_RNA) where: Base-Base interactions energy: -208.015 where: short stacking energy: -92.610 Base-Backbone interact. energy: -0.393 local terms energy: -102.617766 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -286.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.302748 (E_RNA) where: Base-Base interactions energy: -207.957 where: short stacking energy: -79.448 Base-Backbone interact. energy: 0.806 local terms energy: -87.152346 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -263.795724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.795724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.902176 (E_RNA) where: Base-Base interactions energy: -189.451 where: short stacking energy: -71.532 Base-Backbone interact. energy: -1.277 local terms energy: -82.174060 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -251.219457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.219457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.553168 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -78.814 Base-Backbone interact. energy: -0.503 local terms energy: -84.625420 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -217.423094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.423094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.588740 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.173 local terms energy: -63.229628 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 6.166 (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: 4 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -187.881412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.881412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.035251 (E_RNA) where: Base-Base interactions energy: -128.126 where: short stacking energy: -47.296 Base-Backbone interact. energy: -0.289 local terms energy: -65.620735 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 6.154 (S_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: 343 Temperature: 1.350000 Total energy: -185.816705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.816705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.120901 (E_RNA) where: Base-Base interactions energy: -126.194 where: short stacking energy: -49.848 Base-Backbone interact. energy: 2.375 local terms energy: -63.302265 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -311.316480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.316480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.847949 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.956 local terms energy: -95.775954 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -327.343854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.343854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.122767 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -95.666 Base-Backbone interact. energy: 3.787 local terms energy: -111.319714 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 5.779 (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: 5 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -286.729844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.729844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859857 (E_RNA) where: Base-Base interactions energy: -203.166 where: short stacking energy: -85.900 Base-Backbone interact. energy: 0.557 local terms energy: -89.250939 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -249.955593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.955593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.502768 (E_RNA) where: Base-Base interactions energy: -180.682 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.340 local terms energy: -77.480651 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -240.199506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.199506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.352661 (E_RNA) where: Base-Base interactions energy: -168.765 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.291 local terms energy: -79.297140 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 8.153 (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: 1 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -212.458794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.458794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.339206 (E_RNA) where: Base-Base interactions energy: -151.026 where: short stacking energy: -58.789 Base-Backbone interact. energy: 1.832 local terms energy: -74.145077 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -182.512304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.512304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.861561 (E_RNA) where: Base-Base interactions energy: -124.199 where: short stacking energy: -44.979 Base-Backbone interact. energy: -1.296 local terms energy: -59.366610 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -176.696230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.696230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.315811 (E_RNA) where: Base-Base interactions energy: -119.262 where: short stacking energy: -42.832 Base-Backbone interact. energy: -0.429 local terms energy: -63.625079 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 6.620 (S_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: 345 Temperature: 0.900000 Total energy: -319.739206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.739206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.763635 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -96.950 Base-Backbone interact. energy: -0.126 local terms energy: -105.476247 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 6.024 (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: 6 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -325.741651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.741651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.256675 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -92.924 Base-Backbone interact. energy: 1.429 local terms energy: -103.824594 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 6.515 (S_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: 345 Temperature: 1.028571 Total energy: -284.263009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.263009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.978816 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -76.468 Base-Backbone interact. energy: -1.540 local terms energy: -98.566945 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 10.716 (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: 2 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -248.881296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.881296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.195148 (E_RNA) where: Base-Base interactions energy: -169.012 where: short stacking energy: -63.687 Base-Backbone interact. energy: 0.359 local terms energy: -86.542097 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 6.314 (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: 3 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -207.800616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.800616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.805237 (E_RNA) where: Base-Base interactions energy: -137.825 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.279 local terms energy: -81.700696 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 12.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -235.714253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.714253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.032624 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -67.033 Base-Backbone interact. energy: 0.022 local terms energy: -77.514300 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -206.955726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.587824 (E_RNA) where: Base-Base interactions energy: -145.696 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.838 local terms energy: -71.053624 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 10.632 (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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -221.657741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.657741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.176868 (E_RNA) where: Base-Base interactions energy: -148.282 where: short stacking energy: -54.896 Base-Backbone interact. energy: 0.687 local terms energy: -80.580991 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 6.519 (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: 346 Temperature: 0.900000 Total energy: -329.514451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.514451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.200171 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.651 local terms energy: -100.784571 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 6.686 (S_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: 346 Temperature: 0.964286 Total energy: -311.471723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.471723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.050419 (E_RNA) where: Base-Base interactions energy: -216.289 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.673 local terms energy: -101.088680 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 6.579 (S_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: 346 Temperature: 1.028571 Total energy: -266.731631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.356052 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.250 local terms energy: -93.102325 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -273.222012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.222012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.711719 (E_RNA) where: Base-Base interactions energy: -188.687 where: short stacking energy: -84.168 Base-Backbone interact. energy: -0.194 local terms energy: -91.831068 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -244.056691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.056691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.540867 (E_RNA) where: Base-Base interactions energy: -166.917 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.403 local terms energy: -87.221372 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 10.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -226.968938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.418734 (E_RNA) where: Base-Base interactions energy: -154.145 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.426 local terms energy: -81.847873 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 9.450 (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: 4 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -208.374360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.812727 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -55.791 Base-Backbone interact. energy: -0.711 local terms energy: -70.269121 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -199.234031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.234031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481671 (E_RNA) where: Base-Base interactions energy: -128.701 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.465 local terms energy: -74.315812 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 4.248 (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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -327.200094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.200094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.602406 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -95.101 Base-Backbone interact. energy: 2.263 local terms energy: -97.681247 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 7.402 (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: 347 Temperature: 0.964286 Total energy: -310.533249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.533249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.233568 (E_RNA) where: Base-Base interactions energy: -216.498 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.342 local terms energy: -100.393716 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 6.700 (S_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: 347 Temperature: 1.028571 Total energy: -263.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.651025 (E_RNA) where: Base-Base interactions energy: -182.387 where: short stacking energy: -71.112 Base-Backbone interact. energy: -0.611 local terms energy: -87.652300 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -262.554050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.554050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.005081 (E_RNA) where: Base-Base interactions energy: -182.755 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.515 local terms energy: -82.735206 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -254.265234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.265234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.476737 (E_RNA) where: Base-Base interactions energy: -173.150 where: short stacking energy: -67.829 Base-Backbone interact. energy: -0.254 local terms energy: -91.073210 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 10.212 (S_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: 347 Temperature: 1.221429 Total energy: -220.679829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.296455 (E_RNA) where: Base-Base interactions energy: -167.007 where: short stacking energy: -65.824 Base-Backbone interact. energy: 0.312 local terms energy: -65.602330 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -9.793 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 11.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -198.166114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.166114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.249672 (E_RNA) where: Base-Base interactions energy: -145.731 where: short stacking energy: -50.440 Base-Backbone interact. energy: -1.352 local terms energy: -62.166639 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 11.084 (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: 347 Temperature: 1.350000 Total energy: -215.138280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.138280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.226418 (E_RNA) where: Base-Base interactions energy: -146.436 where: short stacking energy: -58.774 Base-Backbone interact. energy: -1.143 local terms energy: -69.647920 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -319.977581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.977581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.200561 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.429 local terms energy: -99.824960 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 8.223 (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: 348 Temperature: 0.964286 Total energy: -302.540417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.443504 (E_RNA) where: Base-Base interactions energy: -208.603 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.659 local terms energy: -100.180805 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -267.191880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.191880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.647367 (E_RNA) where: Base-Base interactions energy: -191.008 where: short stacking energy: -82.866 Base-Backbone interact. energy: -0.559 local terms energy: -84.080596 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 8.455 (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: 2 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -264.487444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.535606 (E_RNA) where: Base-Base interactions energy: -188.233 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.549 local terms energy: -83.753152 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 8.048 (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: 1 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -246.503580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.503580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.628181 (E_RNA) where: Base-Base interactions energy: -179.338 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.420 local terms energy: -75.870692 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -222.861454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.861454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.521600 (E_RNA) where: Base-Base interactions energy: -156.901 where: short stacking energy: -55.820 Base-Backbone interact. energy: 1.553 local terms energy: -81.172869 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 13.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -218.580972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.580972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.057059 (E_RNA) where: Base-Base interactions energy: -151.602 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.254 local terms energy: -75.200803 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -1.205 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -220.779783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.779783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.249212 (E_RNA) where: Base-Base interactions energy: -139.610 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.164 local terms energy: -86.475615 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 5.469 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -300.717838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.717838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.057419 (E_RNA) where: Base-Base interactions energy: -214.221 where: short stacking energy: -83.494 Base-Backbone interact. energy: -0.319 local terms energy: -94.517712 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 8.340 (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: 7 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -314.579959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.579959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.516669 (E_RNA) where: Base-Base interactions energy: -224.195 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.174 local terms energy: -98.147023 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -275.544642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.544642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.024903 (E_RNA) where: Base-Base interactions energy: -189.704 where: short stacking energy: -74.744 Base-Backbone interact. energy: -1.014 local terms energy: -93.307088 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 8.480 (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: 2 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -258.572012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.572012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.374994 (E_RNA) where: Base-Base interactions energy: -187.056 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.631 local terms energy: -78.688354 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 7.803 (S_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: 349 Temperature: 1.157143 Total energy: -218.292429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.292429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.502619 (E_RNA) where: Base-Base interactions energy: -163.782 where: short stacking energy: -61.851 Base-Backbone interact. energy: 0.664 local terms energy: -62.384558 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 7.210 (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: 3 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -249.669391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.669391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.639794 (E_RNA) where: Base-Base interactions energy: -173.765 where: short stacking energy: -68.187 Base-Backbone interact. energy: 0.057 local terms energy: -87.932176 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 11.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -219.758213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.758213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.667089 (E_RNA) where: Base-Base interactions energy: -156.928 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.477 local terms energy: -72.262070 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -209.483318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.483318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654246 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.185 local terms energy: -74.835864 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 2.171 (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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -330.918546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.918546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.452408 (E_RNA) where: Base-Base interactions energy: -228.310 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.695 local terms energy: -108.447259 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -324.037140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.037140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.156752 (E_RNA) where: Base-Base interactions energy: -233.524 where: short stacking energy: -91.768 Base-Backbone interact. energy: -0.197 local terms energy: -97.436385 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 7.120 (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: 2 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -275.156371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.156371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.501470 (E_RNA) where: Base-Base interactions energy: -194.929 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.867 local terms energy: -88.705388 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 9.345 (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: 5 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -272.673046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.673046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.138717 (E_RNA) where: Base-Base interactions energy: -194.782 where: short stacking energy: -79.043 Base-Backbone interact. energy: -0.697 local terms energy: -81.659694 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -232.900766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.900766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.342865 (E_RNA) where: Base-Base interactions energy: -148.440 where: short stacking energy: -60.900 Base-Backbone interact. energy: 0.229 local terms energy: -98.131933 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 13.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -233.799085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.799085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.810660 (E_RNA) where: Base-Base interactions energy: -166.865 where: short stacking energy: -61.689 Base-Backbone interact. energy: 1.330 local terms energy: -78.275620 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 10.012 (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: 4 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -216.667566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.667566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.634025 (E_RNA) where: Base-Base interactions energy: -145.054 where: short stacking energy: -61.514 Base-Backbone interact. energy: -0.816 local terms energy: -75.764215 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -191.991034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.991034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.516631 (E_RNA) where: Base-Base interactions energy: -129.025 where: short stacking energy: -35.345 Base-Backbone interact. energy: -1.498 local terms energy: -65.994409 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -322.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.044799 (E_RNA) where: Base-Base interactions energy: -230.044 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.708 local terms energy: -97.292986 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 5.295 (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: 6 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -314.212258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.212258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.190526 (E_RNA) where: Base-Base interactions energy: -221.023 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.248 local terms energy: -98.919501 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 5.978 (S_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: 351 Temperature: 1.028571 Total energy: -274.081192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.081192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.961748 (E_RNA) where: Base-Base interactions energy: -202.126 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.513 local terms energy: -82.322245 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 10.881 (S_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: 351 Temperature: 1.092857 Total energy: -279.360874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.777326 (E_RNA) where: Base-Base interactions energy: -193.816 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.107 local terms energy: -91.853851 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 6.416 (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: 3 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -211.415203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.415203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.975893 (E_RNA) where: Base-Base interactions energy: -156.535 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.541 local terms energy: -69.899672 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -238.001222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.001222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.973020 (E_RNA) where: Base-Base interactions energy: -162.085 where: short stacking energy: -59.706 Base-Backbone interact. energy: 0.458 local terms energy: -89.345761 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -234.400790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.400790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.020268 (E_RNA) where: Base-Base interactions energy: -184.375 where: short stacking energy: -62.816 Base-Backbone interact. energy: -0.182 local terms energy: -57.464129 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -8.070 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -198.824456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.824456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.946467 (E_RNA) where: Base-Base interactions energy: -135.484 where: short stacking energy: -59.310 Base-Backbone interact. energy: 0.051 local terms energy: -70.512921 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -315.141528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.141528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.529590 (E_RNA) where: Base-Base interactions energy: -230.396 where: short stacking energy: -91.642 Base-Backbone interact. energy: -1.031 local terms energy: -90.102527 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -311.918202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.918202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.301827 (E_RNA) where: Base-Base interactions energy: -219.555 where: short stacking energy: -86.630 Base-Backbone interact. energy: 0.024 local terms energy: -98.770358 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 6.384 (S_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: 352 Temperature: 1.028571 Total energy: -274.965548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.965548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.602913 (E_RNA) where: Base-Base interactions energy: -195.218 where: short stacking energy: -82.986 Base-Backbone interact. energy: -0.714 local terms energy: -84.670472 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 5.637 (S_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: 352 Temperature: 1.092857 Total energy: -269.035496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.035496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.787702 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -82.598 Base-Backbone interact. energy: -0.357 local terms energy: -81.311732 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -248.877235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.877235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.411225 (E_RNA) where: Base-Base interactions energy: -180.150 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.575 local terms energy: -75.686649 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -216.800100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.800100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.996628 (E_RNA) where: Base-Base interactions energy: -148.428 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.517 local terms energy: -75.051499 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 7.197 (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: 1 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -233.306154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.306154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.828809 (E_RNA) where: Base-Base interactions energy: -178.873 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.466 local terms energy: -63.490111 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -205.239453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.239453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.385114 (E_RNA) where: Base-Base interactions energy: -140.814 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.122 local terms energy: -74.448464 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 10.146 (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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -318.963634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.963634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.549606 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -87.933 Base-Backbone interact. energy: -1.135 local terms energy: -97.474116 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 8.586 (S_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: 353 Temperature: 0.964286 Total energy: -314.465573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.465573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.906243 (E_RNA) where: Base-Base interactions energy: -218.417 where: short stacking energy: -100.403 Base-Backbone interact. energy: -0.703 local terms energy: -101.786502 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 6.441 (S_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: 353 Temperature: 1.028571 Total energy: -266.593227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.593227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.879442 (E_RNA) where: Base-Base interactions energy: -183.835 where: short stacking energy: -71.274 Base-Backbone interact. energy: 0.117 local terms energy: -87.161664 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -271.477692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.477692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.978018 (E_RNA) where: Base-Base interactions energy: -203.391 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.579 local terms energy: -80.007686 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 12.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -273.680053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.680053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.532008 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -75.012 Base-Backbone interact. energy: -1.066 local terms energy: -84.771236 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 9.852 (S_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: 353 Temperature: 1.221429 Total energy: -220.854172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.854172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.547192 (E_RNA) where: Base-Base interactions energy: -163.837 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.440 local terms energy: -65.270079 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 8.693 (S_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: 1.285714 Total energy: -215.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.678502 (E_RNA) where: Base-Base interactions energy: -146.412 where: short stacking energy: -55.639 Base-Backbone interact. energy: 0.539 local terms energy: -76.805113 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 7.407 (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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -193.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.224887 (E_RNA) where: Base-Base interactions energy: -128.388 where: short stacking energy: -59.075 Base-Backbone interact. energy: 0.035 local terms energy: -67.871624 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 2.430 (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: 354 Temperature: 0.900000 Total energy: -312.243878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.243878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.624652 (E_RNA) where: Base-Base interactions energy: -226.738 where: short stacking energy: -89.885 Base-Backbone interact. energy: -1.503 local terms energy: -92.383177 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -310.409146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.409146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.062446 (E_RNA) where: Base-Base interactions energy: -219.645 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.166 local terms energy: -95.251121 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -270.434627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.322807 (E_RNA) where: Base-Base interactions energy: -186.297 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.533 local terms energy: -89.492759 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 5.888 (S_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: 1.092857 Total energy: -276.492195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.072300 (E_RNA) where: Base-Base interactions energy: -199.471 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.446 local terms energy: -84.154504 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -266.707149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.707149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.834021 (E_RNA) where: Base-Base interactions energy: -189.913 where: short stacking energy: -78.020 Base-Backbone interact. energy: 2.193 local terms energy: -87.113506 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -240.415455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.415455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.979769 (E_RNA) where: Base-Base interactions energy: -178.230 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.322 local terms energy: -71.428018 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -200.926486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.926486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.473771 (E_RNA) where: Base-Base interactions energy: -135.349 where: short stacking energy: -54.440 Base-Backbone interact. energy: 0.893 local terms energy: -71.017274 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 4.547 (S_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: 1.350000 Total energy: -194.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.623287 (E_RNA) where: Base-Base interactions energy: -141.005 where: short stacking energy: -56.004 Base-Backbone interact. energy: 3.468 local terms energy: -65.086188 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 8.071 (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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -322.827885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.827885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.283881 (E_RNA) where: Base-Base interactions energy: -222.633 where: short stacking energy: -93.129 Base-Backbone interact. energy: -1.392 local terms energy: -106.259178 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -310.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.642755 (E_RNA) where: Base-Base interactions energy: -231.441 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.361 local terms energy: -85.841230 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 7.112 (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: 5 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -255.204092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.204092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810134 (E_RNA) where: Base-Base interactions energy: -176.099 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.323 local terms energy: -85.388248 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 6.606 (S_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: 355 Temperature: 1.092857 Total energy: -275.825331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.825331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.106300 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -79.207 Base-Backbone interact. energy: -0.580 local terms energy: -82.329445 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 8.281 (S_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: 355 Temperature: 1.157143 Total energy: -262.220590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.220590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.656205 (E_RNA) where: Base-Base interactions energy: -186.530 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.222 local terms energy: -82.904376 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 7.436 (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: 8 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -212.215626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.215626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.799571 (E_RNA) where: Base-Base interactions energy: -147.861 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.215 local terms energy: -71.723637 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -235.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.066653 (E_RNA) where: Base-Base interactions energy: -168.862 where: short stacking energy: -75.476 Base-Backbone interact. energy: -0.254 local terms energy: -75.950706 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -164.397889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.397889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.730834 (E_RNA) where: Base-Base interactions energy: -116.578 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.405 local terms energy: -54.748303 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 7.333 (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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -320.860096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.860096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.779986 (E_RNA) where: Base-Base interactions energy: -234.654 where: short stacking energy: -95.696 Base-Backbone interact. energy: 0.324 local terms energy: -95.449794 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 8.920 (S_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: 356 Temperature: 0.964286 Total energy: -304.190370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.190370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.202214 (E_RNA) where: Base-Base interactions energy: -217.685 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.195 local terms energy: -96.322761 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -270.392281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.416581 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -66.952 Base-Backbone interact. energy: -0.670 local terms energy: -81.512954 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -283.592090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.592090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.874060 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.148 local terms energy: -81.993380 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -243.474147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.474147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.248139 (E_RNA) where: Base-Base interactions energy: -174.145 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.407 local terms energy: -76.696681 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 7.774 (S_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: 356 Temperature: 1.221429 Total energy: -208.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.911786 (E_RNA) where: Base-Base interactions energy: -141.040 where: short stacking energy: -54.687 Base-Backbone interact. energy: -0.710 local terms energy: -75.161833 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -226.037955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.037955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.479873 (E_RNA) where: Base-Base interactions energy: -150.504 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.869 local terms energy: -84.107039 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 9.442 (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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -175.104425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.104425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.035220 (E_RNA) where: Base-Base interactions energy: -126.177 where: short stacking energy: -46.273 Base-Backbone interact. energy: 5.778 local terms energy: -70.636184 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 15.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -311.900029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.900029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.712947 (E_RNA) where: Base-Base interactions energy: -220.547 where: short stacking energy: -79.512 Base-Backbone interact. energy: -1.097 local terms energy: -98.069256 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -313.871804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.871804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.209186 (E_RNA) where: Base-Base interactions energy: -225.500 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.238 local terms energy: -95.470332 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -272.213836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.870385 (E_RNA) where: Base-Base interactions energy: -190.031 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.603 local terms energy: -94.235947 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 12.657 (S_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: 357 Temperature: 1.092857 Total energy: -288.147951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.147951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.490122 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -88.366 Base-Backbone interact. energy: -1.623 local terms energy: -94.852390 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -241.254142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.254142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619740 (E_RNA) where: Base-Base interactions energy: -169.681 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.645 local terms energy: -80.293701 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -223.108969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.108969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.862071 (E_RNA) where: Base-Base interactions energy: -155.264 where: short stacking energy: -55.248 Base-Backbone interact. energy: -1.204 local terms energy: -75.394111 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 8.753 (S_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: 357 Temperature: 1.285714 Total energy: -182.155840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.155840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.976486 (E_RNA) where: Base-Base interactions energy: -125.574 where: short stacking energy: -56.015 Base-Backbone interact. energy: -0.386 local terms energy: -64.015897 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -159.633962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.633962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.001406 (E_RNA) where: Base-Base interactions energy: -112.732 where: short stacking energy: -53.632 Base-Backbone interact. energy: 1.206 local terms energy: -67.474685 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 19.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -328.554854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.554854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.049729 (E_RNA) where: Base-Base interactions energy: -226.852 where: short stacking energy: -86.878 Base-Backbone interact. energy: -1.420 local terms energy: -108.777789 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -316.435342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.243081 (E_RNA) where: Base-Base interactions energy: -237.439 where: short stacking energy: -90.516 Base-Backbone interact. energy: -0.555 local terms energy: -85.249002 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -285.077353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.077353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.181612 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.460 local terms energy: -88.004525 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 4.104 (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: 358 Temperature: 1.092857 Total energy: -272.442260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.442260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.228645 (E_RNA) where: Base-Base interactions energy: -204.589 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.674 local terms energy: -77.965327 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 10.786 (S_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: 358 Temperature: 1.157143 Total energy: -239.378433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.378433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.260573 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.311 local terms energy: -78.766642 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -245.051780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.051780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.725643 (E_RNA) where: Base-Base interactions energy: -180.965 where: short stacking energy: -77.153 Base-Backbone interact. energy: 0.106 local terms energy: -75.867294 where: bonds (distance) C4'-P energy: -9.806 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 11.674 (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: 8 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -201.187161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.187161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.302322 (E_RNA) where: Base-Base interactions energy: -137.105 where: short stacking energy: -47.895 Base-Backbone interact. energy: 0.163 local terms energy: -70.360751 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -152.863014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.863014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.086034 (E_RNA) where: Base-Base interactions energy: -96.733 where: short stacking energy: -42.794 Base-Backbone interact. energy: -0.664 local terms energy: -66.689910 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 11.223 (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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -319.222209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.222209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.989226 (E_RNA) where: Base-Base interactions energy: -220.259 where: short stacking energy: -92.416 Base-Backbone interact. energy: -1.246 local terms energy: -104.484610 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 6.767 (S_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: 0.964286 Total energy: -324.817864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.817864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.990757 (E_RNA) where: Base-Base interactions energy: -240.576 where: short stacking energy: -94.044 Base-Backbone interact. energy: 0.016 local terms energy: -91.430821 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -292.206486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.206486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.853456 (E_RNA) where: Base-Base interactions energy: -200.037 where: short stacking energy: -84.294 Base-Backbone interact. energy: -0.314 local terms energy: -95.502247 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 3.647 (S_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: 359 Temperature: 1.092857 Total energy: -262.758244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.758244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.666183 (E_RNA) where: Base-Base interactions energy: -187.159 where: short stacking energy: -83.845 Base-Backbone interact. energy: -0.582 local terms energy: -82.925036 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -269.469002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.469002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.023338 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.966 local terms energy: -78.828751 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -256.904473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.904473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.413925 (E_RNA) where: Base-Base interactions energy: -181.415 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.429 local terms energy: -82.570355 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -200.069221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.069221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.498132 (E_RNA) where: Base-Base interactions energy: -131.133 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.642 local terms energy: -69.722467 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -153.261716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.261716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.942117 (E_RNA) where: Base-Base interactions energy: -106.268 where: short stacking energy: -48.819 Base-Backbone interact. energy: 0.513 local terms energy: -57.187128 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -320.864839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.864839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.159533 (E_RNA) where: Base-Base interactions energy: -225.444 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.508 local terms energy: -100.207220 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 5.295 (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: 7 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -307.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.162281 (E_RNA) where: Base-Base interactions energy: -220.644 where: short stacking energy: -79.728 Base-Backbone interact. energy: -0.441 local terms energy: -91.077250 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 4.597 (S_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: 360 Temperature: 1.028571 Total energy: -274.576972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.576972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.151285 (E_RNA) where: Base-Base interactions energy: -194.843 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.208 local terms energy: -89.099708 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -274.533104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.533104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.410918 (E_RNA) where: Base-Base interactions energy: -188.188 where: short stacking energy: -81.744 Base-Backbone interact. energy: -1.720 local terms energy: -90.502605 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -268.340564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.340564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.280399 (E_RNA) where: Base-Base interactions energy: -190.807 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.650 local terms energy: -86.823655 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 9.940 (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: 2 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -259.186345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.186345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.828889 (E_RNA) where: Base-Base interactions energy: -182.390 where: short stacking energy: -73.015 Base-Backbone interact. energy: -1.654 local terms energy: -87.784633 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -118.243157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.243157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.315999 (E_RNA) where: Base-Base interactions energy: -66.244 where: short stacking energy: -23.122 Base-Backbone interact. energy: -1.914 local terms energy: -57.157549 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: 4.496 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -196.024425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.024425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.184207 (E_RNA) where: Base-Base interactions energy: -134.730 where: short stacking energy: -51.623 Base-Backbone interact. energy: -0.700 local terms energy: -63.753484 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 3.160 (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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -325.097218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.097218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837528 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.889 local terms energy: -98.261310 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -303.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504555 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -82.258 Base-Backbone interact. energy: 1.385 local terms energy: -97.321630 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 7.136 (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: 361 Temperature: 1.028571 Total energy: -265.811243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.811243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.878543 (E_RNA) where: Base-Base interactions energy: -198.302 where: short stacking energy: -66.765 Base-Backbone interact. energy: -0.447 local terms energy: -76.129313 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -269.041494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.041494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.449174 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.360 local terms energy: -90.915510 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 8.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -250.612458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.612458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432544 (E_RNA) where: Base-Base interactions energy: -170.412 where: short stacking energy: -69.247 Base-Backbone interact. energy: -0.675 local terms energy: -85.345383 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -250.953897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.953897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.619788 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -76.752 Base-Backbone interact. energy: 0.621 local terms energy: -65.974658 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 11.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -153.178893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.178893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.639788 (E_RNA) where: Base-Base interactions energy: -92.706 where: short stacking energy: -43.822 Base-Backbone interact. energy: 1.766 local terms energy: -67.700439 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 5.461 (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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -181.859136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.859136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.427052 (E_RNA) where: Base-Base interactions energy: -119.826 where: short stacking energy: -51.401 Base-Backbone interact. energy: -1.021 local terms energy: -64.579844 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 3.568 (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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -327.438278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.438278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.402452 (E_RNA) where: Base-Base interactions energy: -235.907 where: short stacking energy: -98.308 Base-Backbone interact. energy: -1.118 local terms energy: -98.377670 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 7.964 (S_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: 362 Temperature: 0.964286 Total energy: -306.939140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.939140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.950555 (E_RNA) where: Base-Base interactions energy: -217.206 where: short stacking energy: -85.843 Base-Backbone interact. energy: 0.693 local terms energy: -96.437755 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -274.211924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.211924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.628643 (E_RNA) where: Base-Base interactions energy: -193.513 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.345 local terms energy: -87.770154 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -266.228290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.228290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.803769 (E_RNA) where: Base-Base interactions energy: -183.280 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.849 local terms energy: -91.675413 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 9.575 (S_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: 362 Temperature: 1.157143 Total energy: -255.301842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.301842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.408191 (E_RNA) where: Base-Base interactions energy: -185.066 where: short stacking energy: -70.674 Base-Backbone interact. energy: -0.555 local terms energy: -78.787054 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 9.106 (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: 5 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -249.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.081761 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -71.361 Base-Backbone interact. energy: -1.080 local terms energy: -82.291700 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -196.537030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.537030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.348499 (E_RNA) where: Base-Base interactions energy: -136.655 where: short stacking energy: -53.406 Base-Backbone interact. energy: 1.356 local terms energy: -66.049242 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -155.811319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.811319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.550756 (E_RNA) where: Base-Base interactions energy: -105.116 where: short stacking energy: -53.523 Base-Backbone interact. energy: 0.233 local terms energy: -63.667094 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 12.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -321.293586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.293586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407158 (E_RNA) where: Base-Base interactions energy: -227.566 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.217 local terms energy: -100.623780 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 7.114 (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: 4 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -280.367885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.367885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.983482 (E_RNA) where: Base-Base interactions energy: -205.980 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.159 local terms energy: -80.844788 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 6.616 (S_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: 363 Temperature: 1.028571 Total energy: -307.026328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.026328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.884926 (E_RNA) where: Base-Base interactions energy: -225.048 where: short stacking energy: -77.014 Base-Backbone interact. energy: -0.873 local terms energy: -87.963820 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -263.524215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.524215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.273311 (E_RNA) where: Base-Base interactions energy: -192.405 where: short stacking energy: -75.441 Base-Backbone interact. energy: -0.453 local terms energy: -86.415133 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 15.749 (S_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: 363 Temperature: 1.157143 Total energy: -254.315739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.315739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.543239 (E_RNA) where: Base-Base interactions energy: -190.792 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.259 local terms energy: -74.492768 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 11.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -183.215954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.215954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.864438 (E_RNA) where: Base-Base interactions energy: -126.225 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.305 local terms energy: -63.335145 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -228.714380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.714380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.348307 (E_RNA) where: Base-Base interactions energy: -161.586 where: short stacking energy: -60.349 Base-Backbone interact. energy: -1.978 local terms energy: -71.783584 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -196.900759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.900759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.422709 (E_RNA) where: Base-Base interactions energy: -133.316 where: short stacking energy: -48.899 Base-Backbone interact. energy: 2.053 local terms energy: -75.159470 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 9.522 (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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -304.345189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.345189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.196046 (E_RNA) where: Base-Base interactions energy: -221.878 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.402 local terms energy: -89.916003 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 7.851 (S_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: 0.964286 Total energy: -302.208441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.208441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.783933 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.558 local terms energy: -89.603570 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 6.575 (S_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: 364 Temperature: 1.028571 Total energy: -330.567779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.348562 (E_RNA) where: Base-Base interactions energy: -237.801 where: short stacking energy: -93.097 Base-Backbone interact. energy: 0.952 local terms energy: -99.499967 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -256.885825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.885825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.105280 (E_RNA) where: Base-Base interactions energy: -184.697 where: short stacking energy: -75.300 Base-Backbone interact. energy: -0.257 local terms energy: -81.151330 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -252.236536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.388916 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.428 local terms energy: -70.063977 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 11.152 (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: 8 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -194.016553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.016553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597208 (E_RNA) where: Base-Base interactions energy: -129.070 where: short stacking energy: -56.402 Base-Backbone interact. energy: -0.337 local terms energy: -70.189617 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -222.639077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.639077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.794103 (E_RNA) where: Base-Base interactions energy: -168.557 where: short stacking energy: -65.152 Base-Backbone interact. energy: 0.505 local terms energy: -62.742332 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 8.155 (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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -202.966322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.966322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.317429 (E_RNA) where: Base-Base interactions energy: -138.070 where: short stacking energy: -53.057 Base-Backbone interact. energy: 0.097 local terms energy: -75.344357 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 10.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -310.038249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.038249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.190620 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.400 local terms energy: -99.941739 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 9.152 (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: 365 Temperature: 0.964286 Total energy: -328.065005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.065005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.317679 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.812 local terms energy: -103.819308 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -296.744287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.744287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.846851 (E_RNA) where: Base-Base interactions energy: -216.335 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.260 local terms energy: -87.252069 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 7.103 (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: 365 Temperature: 1.092857 Total energy: -267.349896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.349896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851589 (E_RNA) where: Base-Base interactions energy: -188.919 where: short stacking energy: -84.697 Base-Backbone interact. energy: -0.183 local terms energy: -86.749287 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -248.766198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.766198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.041910 (E_RNA) where: Base-Base interactions energy: -183.034 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.377 local terms energy: -78.631631 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -247.407618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.407618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.288599 (E_RNA) where: Base-Base interactions energy: -169.030 where: short stacking energy: -63.202 Base-Backbone interact. energy: -1.242 local terms energy: -83.016357 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -205.997264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.997264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.077626 (E_RNA) where: Base-Base interactions energy: -129.358 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.207 local terms energy: -77.512407 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -181.045457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.010354 (E_RNA) where: Base-Base interactions energy: -125.498 where: short stacking energy: -54.651 Base-Backbone interact. energy: -0.646 local terms energy: -63.866075 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -329.506387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.506387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812912 (E_RNA) where: Base-Base interactions energy: -227.465 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.495 local terms energy: -106.852393 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 5.307 (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: 4 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -296.956346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.956346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.498635 (E_RNA) where: Base-Base interactions energy: -210.209 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.820 local terms energy: -94.469864 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 8.542 (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: 6 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -295.781014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.781014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.565154 (E_RNA) where: Base-Base interactions energy: -211.169 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.695 local terms energy: -89.701419 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -260.304677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.304677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.904848 (E_RNA) where: Base-Base interactions energy: -181.503 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.392 local terms energy: -89.009836 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -262.105304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.105304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.155826 (E_RNA) where: Base-Base interactions energy: -183.324 where: short stacking energy: -72.224 Base-Backbone interact. energy: -0.317 local terms energy: -82.514966 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 4.051 (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: 2 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -247.166472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.166472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.532662 (E_RNA) where: Base-Base interactions energy: -188.464 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.444 local terms energy: -68.625299 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 10.366 (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: 8 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -200.013139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.013139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.338588 (E_RNA) where: Base-Base interactions energy: -138.218 where: short stacking energy: -45.471 Base-Backbone interact. energy: -1.092 local terms energy: -67.029031 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -168.345449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.345449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.180548 (E_RNA) where: Base-Base interactions energy: -109.120 where: short stacking energy: -48.768 Base-Backbone interact. energy: -1.402 local terms energy: -65.658052 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -317.497321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.497321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.141747 (E_RNA) where: Base-Base interactions energy: -226.739 where: short stacking energy: -87.332 Base-Backbone interact. energy: -1.009 local terms energy: -97.393960 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 7.644 (S_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: 0.964286 Total energy: -318.730172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.730172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.047391 (E_RNA) where: Base-Base interactions energy: -222.288 where: short stacking energy: -93.786 Base-Backbone interact. energy: -0.567 local terms energy: -102.191921 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 6.317 (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: 367 Temperature: 1.028571 Total energy: -277.671564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.671564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.251637 (E_RNA) where: Base-Base interactions energy: -192.127 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.075 local terms energy: -92.049433 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -264.468456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.468456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.750221 (E_RNA) where: Base-Base interactions energy: -185.013 where: short stacking energy: -75.639 Base-Backbone interact. energy: 1.328 local terms energy: -86.065682 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -254.647072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.647072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.363339 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.132 local terms energy: -78.938424 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 12.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -240.904231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.904231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.211307 (E_RNA) where: Base-Base interactions energy: -164.894 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.894 local terms energy: -83.422440 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 8.307 (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: 367 Temperature: 1.285714 Total energy: -211.851974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.851974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.036792 (E_RNA) where: Base-Base interactions energy: -143.984 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.176 local terms energy: -71.877418 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -158.227130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.227130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.767839 (E_RNA) where: Base-Base interactions energy: -97.744 where: short stacking energy: -41.338 Base-Backbone interact. energy: -1.780 local terms energy: -69.243871 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -10.459 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 10.541 (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: 368 Temperature: 0.900000 Total energy: -314.991749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.991749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.775103 (E_RNA) where: Base-Base interactions energy: -218.569 where: short stacking energy: -95.024 Base-Backbone interact. energy: 0.274 local terms energy: -101.480421 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 4.783 (S_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: 368 Temperature: 0.964286 Total energy: -309.034162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.034162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.913558 (E_RNA) where: Base-Base interactions energy: -219.818 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.465 local terms energy: -95.630092 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 6.879 (S_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: 368 Temperature: 1.028571 Total energy: -269.997333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.997333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.096772 (E_RNA) where: Base-Base interactions energy: -189.987 where: short stacking energy: -80.095 Base-Backbone interact. energy: -1.341 local terms energy: -85.768168 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 7.099 (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: 4 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -270.374831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.707708 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -88.706 Base-Backbone interact. energy: -0.345 local terms energy: -82.100997 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 8.333 (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: 368 Temperature: 1.157143 Total energy: -251.121972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.121972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.335934 (E_RNA) where: Base-Base interactions energy: -180.027 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.310 local terms energy: -80.998490 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 10.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -248.508318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.508318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.189552 (E_RNA) where: Base-Base interactions energy: -171.536 where: short stacking energy: -72.770 Base-Backbone interact. energy: 0.560 local terms energy: -89.213401 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -228.372422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.372422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.305976 (E_RNA) where: Base-Base interactions energy: -159.655 where: short stacking energy: -67.611 Base-Backbone interact. energy: -1.808 local terms energy: -74.843680 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -156.639202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.639202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.288966 (E_RNA) where: Base-Base interactions energy: -96.613 where: short stacking energy: -40.366 Base-Backbone interact. energy: -0.460 local terms energy: -69.215779 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -322.028509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.028509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.893375 (E_RNA) where: Base-Base interactions energy: -226.240 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.654 local terms energy: -102.999370 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -293.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.023251 (E_RNA) where: Base-Base interactions energy: -208.002 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.380 local terms energy: -90.641188 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 5.659 (S_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: 369 Temperature: 1.028571 Total energy: -286.660759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.660759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811880 (E_RNA) where: Base-Base interactions energy: -204.740 where: short stacking energy: -84.625 Base-Backbone interact. energy: 2.016 local terms energy: -90.088015 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -268.035021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.035021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.918310 (E_RNA) where: Base-Base interactions energy: -186.741 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.372 local terms energy: -88.805161 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 7.883 (S_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: 369 Temperature: 1.157143 Total energy: -234.908769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.908769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.231843 (E_RNA) where: Base-Base interactions energy: -172.875 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.436 local terms energy: -67.921347 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 6.323 (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: 1 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -233.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.018178 (E_RNA) where: Base-Base interactions energy: -175.034 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.423 local terms energy: -71.561054 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 13.868 (S_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: 369 Temperature: 1.285714 Total energy: -229.232776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.232776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.849000 (E_RNA) where: Base-Base interactions energy: -162.550 where: short stacking energy: -66.726 Base-Backbone interact. energy: -0.794 local terms energy: -69.505452 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -141.314386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.314386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.929687 (E_RNA) where: Base-Base interactions energy: -93.857 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.135 local terms energy: -58.937357 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 11.615 (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: 370 Temperature: 0.900000 Total energy: -316.776899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.776899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.817296 (E_RNA) where: Base-Base interactions energy: -223.548 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.301 local terms energy: -98.967436 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -302.084966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.084966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.903421 (E_RNA) where: Base-Base interactions energy: -220.430 where: short stacking energy: -89.482 Base-Backbone interact. energy: -1.018 local terms energy: -87.455827 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 6.818 (S_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: 370 Temperature: 1.028571 Total energy: -271.795125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.795125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.872455 (E_RNA) where: Base-Base interactions energy: -185.472 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.209 local terms energy: -94.190949 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 8.077 (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: 5 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -291.354186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.354186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695623 (E_RNA) where: Base-Base interactions energy: -205.200 where: short stacking energy: -84.213 Base-Backbone interact. energy: 0.265 local terms energy: -92.759768 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 6.341 (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: 1 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -245.385517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.385517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.487287 (E_RNA) where: Base-Base interactions energy: -164.934 where: short stacking energy: -65.741 Base-Backbone interact. energy: -0.802 local terms energy: -86.750746 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -232.645655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.645655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.672551 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.465 local terms energy: -78.532875 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 13.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -210.917160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.917160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.752928 (E_RNA) where: Base-Base interactions energy: -151.663 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.862 local terms energy: -66.227853 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 7.836 (S_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: 370 Temperature: 1.350000 Total energy: -173.085804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.085804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.398694 (E_RNA) where: Base-Base interactions energy: -122.566 where: short stacking energy: -46.307 Base-Backbone interact. energy: -0.232 local terms energy: -60.600531 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -310.573084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.573084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.599107 (E_RNA) where: Base-Base interactions energy: -225.180 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.844 local terms energy: -90.574434 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -315.570561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.510939 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -83.581 Base-Backbone interact. energy: 1.025 local terms energy: -92.843012 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 6.940 (S_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: 371 Temperature: 1.028571 Total energy: -275.546102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.546102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.916445 (E_RNA) where: Base-Base interactions energy: -200.035 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.343 local terms energy: -82.539104 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -302.377308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.377308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.928350 (E_RNA) where: Base-Base interactions energy: -214.511 where: short stacking energy: -86.346 Base-Backbone interact. energy: -1.083 local terms energy: -91.334667 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -250.916768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.916768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.071451 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.917 local terms energy: -73.741456 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 9.155 (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: 2 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -250.259117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.259117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.585018 (E_RNA) where: Base-Base interactions energy: -180.205 where: short stacking energy: -68.555 Base-Backbone interact. energy: -0.276 local terms energy: -79.103944 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -209.414369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.414369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.590174 (E_RNA) where: Base-Base interactions energy: -151.019 where: short stacking energy: -64.294 Base-Backbone interact. energy: -1.484 local terms energy: -66.087036 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -162.637659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.637659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.302925 (E_RNA) where: Base-Base interactions energy: -110.995 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.179 local terms energy: -58.128703 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -2.896 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -300.455296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.455296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.646156 (E_RNA) where: Base-Base interactions energy: -208.166 where: short stacking energy: -87.306 Base-Backbone interact. energy: -0.612 local terms energy: -99.867520 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 8.191 (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: 7 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -312.432511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.432511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.675347 (E_RNA) where: Base-Base interactions energy: -220.727 where: short stacking energy: -91.046 Base-Backbone interact. energy: 1.208 local terms energy: -100.156055 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -306.905750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.905750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.130689 (E_RNA) where: Base-Base interactions energy: -215.933 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.279 local terms energy: -95.918664 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -268.528582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.528582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.706747 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -80.306 Base-Backbone interact. energy: 0.401 local terms energy: -84.145613 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -257.481012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.834209 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.302 local terms energy: -86.423716 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -225.703342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.703342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.130414 (E_RNA) where: Base-Base interactions energy: -163.654 where: short stacking energy: -57.685 Base-Backbone interact. energy: -0.214 local terms energy: -70.262083 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -181.144992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.144992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.054665 (E_RNA) where: Base-Base interactions energy: -119.269 where: short stacking energy: -46.317 Base-Backbone interact. energy: -2.212 local terms energy: -72.573568 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 12.910 (S_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: 372 Temperature: 1.350000 Total energy: -195.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.466883 (E_RNA) where: Base-Base interactions energy: -131.059 where: short stacking energy: -52.121 Base-Backbone interact. energy: -0.504 local terms energy: -71.904327 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 7.996 (S_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: 373 Temperature: 0.900000 Total energy: -312.350773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.350773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.754164 (E_RNA) where: Base-Base interactions energy: -220.259 where: short stacking energy: -82.318 Base-Backbone interact. energy: -0.096 local terms energy: -99.399047 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -311.691630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.691630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.627806 (E_RNA) where: Base-Base interactions energy: -217.663 where: short stacking energy: -88.960 Base-Backbone interact. energy: -1.289 local terms energy: -100.676530 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -297.127614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.127614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.894892 (E_RNA) where: Base-Base interactions energy: -205.677 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.395 local terms energy: -95.822667 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 4.767 (S_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: 373 Temperature: 1.092857 Total energy: -255.749088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.749088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.627864 (E_RNA) where: Base-Base interactions energy: -183.045 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.749 local terms energy: -81.833329 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -261.369323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.369323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.264657 (E_RNA) where: Base-Base interactions energy: -184.529 where: short stacking energy: -72.539 Base-Backbone interact. energy: -0.255 local terms energy: -85.480354 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -222.125872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.125872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.368575 (E_RNA) where: Base-Base interactions energy: -173.539 where: short stacking energy: -55.213 Base-Backbone interact. energy: 1.618 local terms energy: -58.447691 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -181.624686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.624686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.932038 (E_RNA) where: Base-Base interactions energy: -122.763 where: short stacking energy: -57.379 Base-Backbone interact. energy: 1.104 local terms energy: -74.272498 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 14.307 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -197.680433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.680433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.542516 (E_RNA) where: Base-Base interactions energy: -143.876 where: short stacking energy: -52.793 Base-Backbone interact. energy: 0.435 local terms energy: -62.101737 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 7.862 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -316.908718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.908718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.035268 (E_RNA) where: Base-Base interactions energy: -225.134 where: short stacking energy: -88.996 Base-Backbone interact. energy: 1.307 local terms energy: -99.208146 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -311.805145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.805145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.454289 (E_RNA) where: Base-Base interactions energy: -227.298 where: short stacking energy: -100.982 Base-Backbone interact. energy: -1.254 local terms energy: -93.901943 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 10.649 (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: 5 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -311.770195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.770195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.287812 (E_RNA) where: Base-Base interactions energy: -215.037 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.684 local terms energy: -100.567050 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -252.757638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.757638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.944865 (E_RNA) where: Base-Base interactions energy: -171.437 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.845 local terms energy: -89.663123 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -267.563047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.563047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.994846 (E_RNA) where: Base-Base interactions energy: -191.826 where: short stacking energy: -80.409 Base-Backbone interact. energy: -0.406 local terms energy: -82.762957 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 7.432 (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: 374 Temperature: 1.221429 Total energy: -224.626813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.626813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.195973 (E_RNA) where: Base-Base interactions energy: -159.107 where: short stacking energy: -57.944 Base-Backbone interact. energy: -0.512 local terms energy: -69.576993 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -195.388466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.388466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.820210 (E_RNA) where: Base-Base interactions energy: -138.383 where: short stacking energy: -52.806 Base-Backbone interact. energy: -0.116 local terms energy: -67.321638 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -143.139717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.139717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.508471 (E_RNA) where: Base-Base interactions energy: -94.102 where: short stacking energy: -32.470 Base-Backbone interact. energy: -1.472 local terms energy: -54.934112 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 7.369 (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: 375 Temperature: 0.900000 Total energy: -325.466948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.466948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.168023 (E_RNA) where: Base-Base interactions energy: -232.600 where: short stacking energy: -93.272 Base-Backbone interact. energy: -0.645 local terms energy: -98.922627 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 6.701 (S_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: 375 Temperature: 0.964286 Total energy: -310.207243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.207243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191519 (E_RNA) where: Base-Base interactions energy: -213.624 where: short stacking energy: -77.859 Base-Backbone interact. energy: -1.469 local terms energy: -100.098587 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -307.899336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.899336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.555358 (E_RNA) where: Base-Base interactions energy: -225.896 where: short stacking energy: -93.282 Base-Backbone interact. energy: -1.010 local terms energy: -90.648841 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -264.139475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.139475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.252631 (E_RNA) where: Base-Base interactions energy: -186.681 where: short stacking energy: -75.781 Base-Backbone interact. energy: -0.307 local terms energy: -84.264715 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -249.840575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.840575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.960832 (E_RNA) where: Base-Base interactions energy: -192.138 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.442 local terms energy: -69.380823 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -234.740748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.740748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.163743 (E_RNA) where: Base-Base interactions energy: -191.559 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.073 local terms energy: -56.531658 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 13.423 (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: 8 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -216.090846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.090846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.208727 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -58.336 Base-Backbone interact. energy: -0.758 local terms energy: -84.178823 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 6.118 (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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -164.685779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.685779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.083015 (E_RNA) where: Base-Base interactions energy: -120.456 where: short stacking energy: -45.096 Base-Backbone interact. energy: -0.890 local terms energy: -61.737665 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 18.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -316.698308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.698308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.975154 (E_RNA) where: Base-Base interactions energy: -226.442 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.525 local terms energy: -96.008651 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 6.277 (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: 5 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -309.508092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.508092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.466577 (E_RNA) where: Base-Base interactions energy: -214.031 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.920 local terms energy: -99.515414 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 4.958 (S_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: 376 Temperature: 1.028571 Total energy: -300.155401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.155401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.028349 (E_RNA) where: Base-Base interactions energy: -216.011 where: short stacking energy: -92.127 Base-Backbone interact. energy: -1.231 local terms energy: -94.786571 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 11.873 (S_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: 376 Temperature: 1.092857 Total energy: -272.987659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.987659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.439519 (E_RNA) where: Base-Base interactions energy: -194.591 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.935 local terms energy: -85.912890 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -255.897258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.897258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.144392 (E_RNA) where: Base-Base interactions energy: -183.748 where: short stacking energy: -73.495 Base-Backbone interact. energy: 0.025 local terms energy: -82.421424 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 10.247 (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: 2 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -215.881813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.881813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.604522 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -54.690 Base-Backbone interact. energy: -1.217 local terms energy: -68.495762 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 17.723 (S_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: 376 Temperature: 1.285714 Total energy: -207.004632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.004632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.626936 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -57.222 Base-Backbone interact. energy: 0.498 local terms energy: -81.285219 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 10.622 (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: 376 Temperature: 1.350000 Total energy: -169.680175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.680175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.598732 (E_RNA) where: Base-Base interactions energy: -120.658 where: short stacking energy: -48.912 Base-Backbone interact. energy: -0.616 local terms energy: -67.324163 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 18.919 (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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -319.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.511911 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.402 local terms energy: -97.630511 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 6.636 (S_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: 377 Temperature: 0.964286 Total energy: -307.069616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.069616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.584692 (E_RNA) where: Base-Base interactions energy: -219.917 where: short stacking energy: -89.928 Base-Backbone interact. energy: -1.220 local terms energy: -94.448046 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 8.515 (S_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: 377 Temperature: 1.028571 Total energy: -299.642672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.642672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.902337 (E_RNA) where: Base-Base interactions energy: -211.611 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.567 local terms energy: -96.724482 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 9.260 (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: 4 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -276.888963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.888963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.926516 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -80.656 Base-Backbone interact. energy: -0.456 local terms energy: -85.602708 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -257.069799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.069799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.183818 (E_RNA) where: Base-Base interactions energy: -188.845 where: short stacking energy: -79.021 Base-Backbone interact. energy: 0.479 local terms energy: -76.817764 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 8.114 (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: 8 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -219.593206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.593206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.102987 (E_RNA) where: Base-Base interactions energy: -156.287 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.250 local terms energy: -72.566020 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 9.510 (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: 2 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -217.781035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.781035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.642084 (E_RNA) where: Base-Base interactions energy: -163.831 where: short stacking energy: -66.107 Base-Backbone interact. energy: 0.733 local terms energy: -70.544111 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -182.638209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.638209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.058343 (E_RNA) where: Base-Base interactions energy: -140.636 where: short stacking energy: -61.550 Base-Backbone interact. energy: 0.577 local terms energy: -52.999782 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -312.546433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.546433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.244005 (E_RNA) where: Base-Base interactions energy: -217.001 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.496 local terms energy: -102.747503 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 7.698 (S_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: 378 Temperature: 0.964286 Total energy: -312.704634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.704634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.002259 (E_RNA) where: Base-Base interactions energy: -222.227 where: short stacking energy: -98.028 Base-Backbone interact. energy: 4.159 local terms energy: -102.934256 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 8.298 (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: 5 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -304.828804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.828804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195100 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.638 local terms energy: -95.446619 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -277.243596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.243596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.803095 (E_RNA) where: Base-Base interactions energy: -194.861 where: short stacking energy: -73.313 Base-Backbone interact. energy: -0.360 local terms energy: -90.582614 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -242.950800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.950800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.438511 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.339 local terms energy: -81.650451 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -255.448660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.872812 (E_RNA) where: Base-Base interactions energy: -187.081 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.152 local terms energy: -81.640025 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 13.424 (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: 2 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -224.425831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.425831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.596708 (E_RNA) where: Base-Base interactions energy: -160.610 where: short stacking energy: -55.945 Base-Backbone interact. energy: 1.029 local terms energy: -79.015653 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 14.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -185.300100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.300100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.020050 (E_RNA) where: Base-Base interactions energy: -117.547 where: short stacking energy: -46.887 Base-Backbone interact. energy: -0.174 local terms energy: -78.299611 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -316.676824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.676824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.786601 (E_RNA) where: Base-Base interactions energy: -225.905 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.676 local terms energy: -99.205402 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -310.058732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.058732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397563 (E_RNA) where: Base-Base interactions energy: -217.737 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.835 local terms energy: -95.825608 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 4.339 (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: 379 Temperature: 1.028571 Total energy: -313.310924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.310924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.290611 (E_RNA) where: Base-Base interactions energy: -224.788 where: short stacking energy: -92.646 Base-Backbone interact. energy: 0.149 local terms energy: -95.651471 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 6.980 (S_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: 379 Temperature: 1.092857 Total energy: -292.631463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.631463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.913103 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.607 local terms energy: -89.605556 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -237.620338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.620338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.413886 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.283 local terms energy: -74.465380 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -247.292381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.292381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.185451 (E_RNA) where: Base-Base interactions energy: -171.535 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.594 local terms energy: -83.056238 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -199.729346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.729346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.374649 (E_RNA) where: Base-Base interactions energy: -140.413 where: short stacking energy: -57.112 Base-Backbone interact. energy: 0.396 local terms energy: -70.357579 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -189.547927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.547927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.745404 (E_RNA) where: Base-Base interactions energy: -131.726 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.176 local terms energy: -72.843024 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 15.197 (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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -316.265966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.265966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.461295 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -89.667 Base-Backbone interact. energy: 0.193 local terms energy: -103.952878 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 7.195 (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: 5 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -309.754328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.754328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.502659 (E_RNA) where: Base-Base interactions energy: -208.487 where: short stacking energy: -85.431 Base-Backbone interact. energy: -1.192 local terms energy: -104.823274 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 4.748 (S_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: 380 Temperature: 1.028571 Total energy: -278.871089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.086909 (E_RNA) where: Base-Base interactions energy: -196.533 where: short stacking energy: -83.278 Base-Backbone interact. energy: 0.181 local terms energy: -91.734920 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 9.216 (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: 7 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -306.166576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.166576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.389205 (E_RNA) where: Base-Base interactions energy: -220.940 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.632 local terms energy: -92.817323 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 8.223 (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: 1 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -244.463077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.463077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.585827 (E_RNA) where: Base-Base interactions energy: -181.604 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.567 local terms energy: -69.414991 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 7.123 (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: 8 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -253.289498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.289498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.680285 (E_RNA) where: Base-Base interactions energy: -176.586 where: short stacking energy: -74.107 Base-Backbone interact. energy: 1.477 local terms energy: -89.572072 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 11.391 (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: 2 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -204.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.693329 (E_RNA) where: Base-Base interactions energy: -153.497 where: short stacking energy: -55.671 Base-Backbone interact. energy: -1.413 local terms energy: -61.784019 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 12.511 (S_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: 380 Temperature: 1.350000 Total energy: -172.194764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.194764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.860093 (E_RNA) where: Base-Base interactions energy: -113.025 where: short stacking energy: -37.475 Base-Backbone interact. energy: -0.001 local terms energy: -73.833892 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -317.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.569867 (E_RNA) where: Base-Base interactions energy: -224.508 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.466 local terms energy: -100.595725 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -284.560447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.560447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.685343 (E_RNA) where: Base-Base interactions energy: -208.707 where: short stacking energy: -79.678 Base-Backbone interact. energy: -1.664 local terms energy: -82.313977 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -18.823 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -287.028472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.028472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.776419 (E_RNA) where: Base-Base interactions energy: -201.807 where: short stacking energy: -90.139 Base-Backbone interact. energy: 0.258 local terms energy: -92.227774 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 6.748 (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: 7 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -305.289982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.289982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.094473 (E_RNA) where: Base-Base interactions energy: -221.099 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.254 local terms energy: -89.741047 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 5.804 (S_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: 381 Temperature: 1.157143 Total energy: -244.410724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.410724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.998799 (E_RNA) where: Base-Base interactions energy: -172.026 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.590 local terms energy: -77.383324 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -227.873923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.873923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.235079 (E_RNA) where: Base-Base interactions energy: -169.423 where: short stacking energy: -72.773 Base-Backbone interact. energy: 3.531 local terms energy: -68.343083 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -230.536964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.536964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.041117 (E_RNA) where: Base-Base interactions energy: -160.865 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.686 local terms energy: -76.489361 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -179.242537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.242537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.531999 (E_RNA) where: Base-Base interactions energy: -123.087 where: short stacking energy: -52.379 Base-Backbone interact. energy: -1.059 local terms energy: -67.386454 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 12.289 (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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -317.860386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.860386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923338 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -91.064 Base-Backbone interact. energy: 1.517 local terms energy: -108.904453 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -284.547543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.547543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.671744 (E_RNA) where: Base-Base interactions energy: -198.965 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.625 local terms energy: -92.081569 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -309.885496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.885496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.854930 (E_RNA) where: Base-Base interactions energy: -218.640 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.340 local terms energy: -96.874801 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -284.622688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.622688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.753977 (E_RNA) where: Base-Base interactions energy: -192.398 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.382 local terms energy: -96.974392 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 5.131 (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: 1 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -264.600142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.600142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.723209 (E_RNA) where: Base-Base interactions energy: -186.057 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.313 local terms energy: -86.354103 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 8.123 (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: 382 Temperature: 1.221429 Total energy: -207.553621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.553621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.192837 (E_RNA) where: Base-Base interactions energy: -157.206 where: short stacking energy: -58.380 Base-Backbone interact. energy: 2.687 local terms energy: -69.673123 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 16.639 (S_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: 1.285714 Total energy: -226.935709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.935709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.848555 (E_RNA) where: Base-Base interactions energy: -154.028 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.126 local terms energy: -82.694983 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -154.790624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.790624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.882484 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -32.016 Base-Backbone interact. energy: 0.304 local terms energy: -71.244606 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -308.863458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.863458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.536051 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.548 local terms energy: -101.387338 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -281.088736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.088736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.279753 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -77.122 Base-Backbone interact. energy: -1.141 local terms energy: -87.567779 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -301.830806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.830806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.848853 (E_RNA) where: Base-Base interactions energy: -216.928 where: short stacking energy: -87.952 Base-Backbone interact. energy: 1.495 local terms energy: -92.416106 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -260.320142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.320142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.614852 (E_RNA) where: Base-Base interactions energy: -182.212 where: short stacking energy: -70.511 Base-Backbone interact. energy: -2.343 local terms energy: -82.059253 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -263.428489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.428489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.664823 (E_RNA) where: Base-Base interactions energy: -182.786 where: short stacking energy: -78.363 Base-Backbone interact. energy: -0.220 local terms energy: -87.658946 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -217.100963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.100963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.769779 (E_RNA) where: Base-Base interactions energy: -143.957 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.621 local terms energy: -82.192092 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 9.669 (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: 8 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -236.386855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.386855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.716976 (E_RNA) where: Base-Base interactions energy: -161.532 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.246 local terms energy: -79.938833 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -157.589618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.589618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.405232 (E_RNA) where: Base-Base interactions energy: -90.685 where: short stacking energy: -49.994 Base-Backbone interact. energy: -0.105 local terms energy: -71.615937 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 4.816 (S_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: 384 Temperature: 0.900000 Total energy: -318.018686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.018686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.675902 (E_RNA) where: Base-Base interactions energy: -225.226 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.507 local terms energy: -98.943432 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 6.657 (S_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: 384 Temperature: 0.964286 Total energy: -278.464646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.464646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.791394 (E_RNA) where: Base-Base interactions energy: -205.427 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.272 local terms energy: -81.092132 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -299.468337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.468337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.274183 (E_RNA) where: Base-Base interactions energy: -216.034 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.869 local terms energy: -89.371188 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 6.806 (S_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: 384 Temperature: 1.092857 Total energy: -256.839425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.839425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.778509 (E_RNA) where: Base-Base interactions energy: -174.411 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.719 local terms energy: -87.648208 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 5.939 (S_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: 384 Temperature: 1.157143 Total energy: -265.860594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.229554 (E_RNA) where: Base-Base interactions energy: -183.934 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.580 local terms energy: -91.714931 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 10.369 (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: 2 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -223.276688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.276688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.141974 (E_RNA) where: Base-Base interactions energy: -163.547 where: short stacking energy: -64.020 Base-Backbone interact. energy: 2.557 local terms energy: -78.152562 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 15.865 (S_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: 1.285714 Total energy: -231.235812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.235812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.069305 (E_RNA) where: Base-Base interactions energy: -170.435 where: short stacking energy: -79.728 Base-Backbone interact. energy: -0.509 local terms energy: -66.125538 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 5.833 (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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -156.125330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.125330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.078432 (E_RNA) where: Base-Base interactions energy: -96.223 where: short stacking energy: -37.990 Base-Backbone interact. energy: -0.806 local terms energy: -63.050014 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -322.076741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.628239 (E_RNA) where: Base-Base interactions energy: -224.780 where: short stacking energy: -94.246 Base-Backbone interact. energy: -0.602 local terms energy: -104.246123 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -311.063439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.063439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.007499 (E_RNA) where: Base-Base interactions energy: -229.929 where: short stacking energy: -94.667 Base-Backbone interact. energy: 4.596 local terms energy: -92.675303 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 6.944 (S_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: 385 Temperature: 1.028571 Total energy: -283.520628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.520628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.842998 (E_RNA) where: Base-Base interactions energy: -196.418 where: short stacking energy: -73.637 Base-Backbone interact. energy: -1.096 local terms energy: -95.328739 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -250.582298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.582298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.092512 (E_RNA) where: Base-Base interactions energy: -176.837 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.298 local terms energy: -84.957162 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -263.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.565930 (E_RNA) where: Base-Base interactions energy: -180.551 where: short stacking energy: -67.373 Base-Backbone interact. energy: 0.303 local terms energy: -92.317541 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 9.299 (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: 8 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -246.700397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.700397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.995063 (E_RNA) where: Base-Base interactions energy: -167.789 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.405 local terms energy: -83.800673 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 5.295 (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: 2 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -221.130471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.130471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.416193 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.767 local terms energy: -73.912743 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 9.286 (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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -161.922721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.922721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.394881 (E_RNA) where: Base-Base interactions energy: -107.141 where: short stacking energy: -49.972 Base-Backbone interact. energy: 0.904 local terms energy: -67.157105 where: bonds (distance) C4'-P energy: -8.141 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -324.109759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.109759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.851632 (E_RNA) where: Base-Base interactions energy: -235.999 where: short stacking energy: -94.825 Base-Backbone interact. energy: 2.052 local terms energy: -96.904248 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 6.742 (S_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: 0.964286 Total energy: -295.221388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.221388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778097 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -85.332 Base-Backbone interact. energy: 1.093 local terms energy: -92.841548 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -293.345506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.345506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.481314 (E_RNA) where: Base-Base interactions energy: -199.113 where: short stacking energy: -86.675 Base-Backbone interact. energy: -0.313 local terms energy: -102.054712 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -262.909684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.909684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.539146 (E_RNA) where: Base-Base interactions energy: -190.600 where: short stacking energy: -78.028 Base-Backbone interact. energy: 0.396 local terms energy: -87.335181 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 14.629 (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: 386 Temperature: 1.157143 Total energy: -276.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.834296 (E_RNA) where: Base-Base interactions energy: -190.094 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.694 local terms energy: -92.046030 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 6.646 (S_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: 1.221429 Total energy: -239.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.966007 (E_RNA) where: Base-Base interactions energy: -174.908 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.106 local terms energy: -70.951769 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -212.085775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.085775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.948556 (E_RNA) where: Base-Base interactions energy: -148.764 where: short stacking energy: -59.431 Base-Backbone interact. energy: 0.965 local terms energy: -73.149549 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 8.863 (S_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: 386 Temperature: 1.350000 Total energy: -175.693059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.693059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.221353 (E_RNA) where: Base-Base interactions energy: -130.319 where: short stacking energy: -44.277 Base-Backbone interact. energy: -1.031 local terms energy: -55.872171 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -10.787 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 11.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -330.159240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.159240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.179972 (E_RNA) where: Base-Base interactions energy: -228.714 where: short stacking energy: -88.167 Base-Backbone interact. energy: 0.905 local terms energy: -107.371084 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -299.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.592026 (E_RNA) where: Base-Base interactions energy: -214.153 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.624 local terms energy: -91.814810 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -290.226053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.226053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.985407 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -86.059 Base-Backbone interact. energy: -0.983 local terms energy: -94.256462 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 8.759 (S_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: 387 Temperature: 1.092857 Total energy: -284.815446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.815446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.805408 (E_RNA) where: Base-Base interactions energy: -208.317 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.730 local terms energy: -82.758491 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 6.990 (S_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: 387 Temperature: 1.157143 Total energy: -246.530701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.774562 (E_RNA) where: Base-Base interactions energy: -174.289 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.306 local terms energy: -82.178852 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -239.441484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.441484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.848096 (E_RNA) where: Base-Base interactions energy: -180.283 where: short stacking energy: -69.979 Base-Backbone interact. energy: 0.132 local terms energy: -67.696639 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -203.180849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.180849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.610567 (E_RNA) where: Base-Base interactions energy: -145.564 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.096 local terms energy: -65.949834 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 8.430 (S_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: 387 Temperature: 1.350000 Total energy: -156.390244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.060021 (E_RNA) where: Base-Base interactions energy: -110.377 where: short stacking energy: -46.514 Base-Backbone interact. energy: 0.943 local terms energy: -58.626037 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: 0.448 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 11.670 (S_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: 388 Temperature: 0.900000 Total energy: -330.264656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.264656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.773788 (E_RNA) where: Base-Base interactions energy: -232.730 where: short stacking energy: -91.571 Base-Backbone interact. energy: 0.311 local terms energy: -103.354891 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 5.509 (S_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: 388 Temperature: 0.964286 Total energy: -314.171696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.171696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.379367 (E_RNA) where: Base-Base interactions energy: -219.141 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.538 local terms energy: -99.700584 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 5.208 (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: 5 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -303.625584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.625584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.213642 (E_RNA) where: Base-Base interactions energy: -218.166 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.612 local terms energy: -91.435292 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 6.588 (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: 4 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -285.645932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.645932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.723294 (E_RNA) where: Base-Base interactions energy: -202.630 where: short stacking energy: -79.161 Base-Backbone interact. energy: -0.328 local terms energy: -89.765015 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -258.491378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.491378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.249238 (E_RNA) where: Base-Base interactions energy: -194.279 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.578 local terms energy: -73.392486 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -240.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.088698 (E_RNA) where: Base-Base interactions energy: -168.811 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.348 local terms energy: -77.929474 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -205.954062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.695884 (E_RNA) where: Base-Base interactions energy: -151.414 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.904 local terms energy: -60.377155 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -179.773807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.773807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.450275 (E_RNA) where: Base-Base interactions energy: -133.843 where: short stacking energy: -46.114 Base-Backbone interact. energy: -0.446 local terms energy: -57.161267 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 11.676 (S_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: 389 Temperature: 0.900000 Total energy: -327.252412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.252412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.681851 (E_RNA) where: Base-Base interactions energy: -235.699 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.090 local terms energy: -96.892500 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 5.429 (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: 5 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -309.356130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.356130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.582602 (E_RNA) where: Base-Base interactions energy: -221.044 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.036 local terms energy: -95.503120 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 7.226 (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: 6 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -319.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.145079 (E_RNA) where: Base-Base interactions energy: -215.524 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.438 local terms energy: -111.183562 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 7.309 (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: 1 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -274.692961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.692961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.850934 (E_RNA) where: Base-Base interactions energy: -193.451 where: short stacking energy: -78.375 Base-Backbone interact. energy: -0.832 local terms energy: -90.567388 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 10.158 (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: 389 Temperature: 1.157143 Total energy: -273.180610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.180610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.323754 (E_RNA) where: Base-Base interactions energy: -190.037 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.412 local terms energy: -89.875185 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -242.559802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.559802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.299580 (E_RNA) where: Base-Base interactions energy: -170.217 where: short stacking energy: -57.317 Base-Backbone interact. energy: 1.533 local terms energy: -81.615295 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -211.747916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.747916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.961324 (E_RNA) where: Base-Base interactions energy: -141.909 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.773 local terms energy: -73.279278 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -2.585 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -198.842448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.842448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.176096 (E_RNA) where: Base-Base interactions energy: -133.643 where: short stacking energy: -60.051 Base-Backbone interact. energy: -1.312 local terms energy: -70.220962 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -337.919799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528466 (E_RNA) where: Base-Base interactions energy: -240.260 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.797 local terms energy: -103.472187 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -303.520165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.520165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.933201 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.698 local terms energy: -104.127194 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -286.246681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.644627 (E_RNA) where: Base-Base interactions energy: -194.980 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.659 local terms energy: -99.005790 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -292.692195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.692195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.119350 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -91.785 Base-Backbone interact. energy: 1.640 local terms energy: -85.808436 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 7.427 (S_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: 390 Temperature: 1.157143 Total energy: -261.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.368020 (E_RNA) where: Base-Base interactions energy: -178.733 where: short stacking energy: -69.398 Base-Backbone interact. energy: -0.475 local terms energy: -88.160744 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -270.609197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.609197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.961331 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -68.222 Base-Backbone interact. energy: 0.523 local terms energy: -97.679724 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 8.352 (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: 3 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -202.633720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.633720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.465200 (E_RNA) where: Base-Base interactions energy: -140.430 where: short stacking energy: -59.223 Base-Backbone interact. energy: -0.828 local terms energy: -73.207327 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 11.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -200.383234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.383234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.620034 (E_RNA) where: Base-Base interactions energy: -134.964 where: short stacking energy: -50.650 Base-Backbone interact. energy: -0.683 local terms energy: -68.972155 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -334.899891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.355666 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -93.749 Base-Backbone interact. energy: -0.505 local terms energy: -101.764362 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 6.456 (S_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: 391 Temperature: 0.964286 Total energy: -304.980633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.980633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.412852 (E_RNA) where: Base-Base interactions energy: -206.707 where: short stacking energy: -90.669 Base-Backbone interact. energy: -0.414 local terms energy: -103.291711 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -277.376438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.447504 (E_RNA) where: Base-Base interactions energy: -195.239 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.318 local terms energy: -90.890924 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 9.071 (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: 391 Temperature: 1.092857 Total energy: -297.063217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.063217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.117737 (E_RNA) where: Base-Base interactions energy: -204.119 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.849 local terms energy: -100.149041 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -245.274857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.274857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.714731 (E_RNA) where: Base-Base interactions energy: -169.293 where: short stacking energy: -61.671 Base-Backbone interact. energy: -0.592 local terms energy: -80.829728 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 5.440 (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: 4 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -262.432956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.432956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.198750 (E_RNA) where: Base-Base interactions energy: -188.931 where: short stacking energy: -76.921 Base-Backbone interact. energy: -0.749 local terms energy: -81.518613 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -188.492829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.492829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.789772 (E_RNA) where: Base-Base interactions energy: -128.160 where: short stacking energy: -51.335 Base-Backbone interact. energy: 0.375 local terms energy: -76.004750 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 15.297 (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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -199.743210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.743210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.723531 (E_RNA) where: Base-Base interactions energy: -136.180 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.517 local terms energy: -72.026297 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -331.905808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.905808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.845196 (E_RNA) where: Base-Base interactions energy: -235.351 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.661 local terms energy: -103.833780 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 7.939 (S_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: 392 Temperature: 0.964286 Total energy: -285.593847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.593847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.842593 (E_RNA) where: Base-Base interactions energy: -196.526 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.029 local terms energy: -94.287459 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -290.501731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.501731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.227645 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -84.311 Base-Backbone interact. energy: 0.054 local terms energy: -92.996968 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 7.726 (S_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: 1.092857 Total energy: -293.478022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.478022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.395042 (E_RNA) where: Base-Base interactions energy: -205.939 where: short stacking energy: -83.077 Base-Backbone interact. energy: -1.955 local terms energy: -93.501254 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 7.917 (S_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: 392 Temperature: 1.157143 Total energy: -278.977179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.977179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.601748 (E_RNA) where: Base-Base interactions energy: -196.604 where: short stacking energy: -84.633 Base-Backbone interact. energy: -0.253 local terms energy: -89.745183 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -249.800343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.800343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.838009 (E_RNA) where: Base-Base interactions energy: -173.270 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.415 local terms energy: -82.153064 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -186.629848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.629848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.717760 (E_RNA) where: Base-Base interactions energy: -132.675 where: short stacking energy: -55.796 Base-Backbone interact. energy: 0.750 local terms energy: -65.792049 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -169.334871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.334871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.290000 (E_RNA) where: Base-Base interactions energy: -116.083 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.934 local terms energy: -61.272538 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -0.630 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 8.955 (S_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: 393 Temperature: 0.900000 Total energy: -327.409842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.634710 (E_RNA) where: Base-Base interactions energy: -233.056 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.680 local terms energy: -102.898459 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 9.225 (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: 393 Temperature: 0.964286 Total energy: -312.378735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.378735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.800965 (E_RNA) where: Base-Base interactions energy: -222.474 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.440 local terms energy: -92.886835 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 3.422 (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: 393 Temperature: 1.028571 Total energy: -288.854848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.854848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.189120 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -86.553 Base-Backbone interact. energy: 1.084 local terms energy: -91.034345 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 5.334 (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: 4 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -278.591218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.591218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177830 (E_RNA) where: Base-Base interactions energy: -192.797 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.949 local terms energy: -92.431876 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -269.601534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.601534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.332761 (E_RNA) where: Base-Base interactions energy: -190.069 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.515 local terms energy: -85.749579 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 6.731 (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: 8 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -236.213900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.213900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.959987 (E_RNA) where: Base-Base interactions energy: -171.876 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.143 local terms energy: -71.940972 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -159.782607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.782607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.269660 (E_RNA) where: Base-Base interactions energy: -104.191 where: short stacking energy: -45.328 Base-Backbone interact. energy: -1.387 local terms energy: -64.691347 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -187.818587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.818587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.838205 (E_RNA) where: Base-Base interactions energy: -129.663 where: short stacking energy: -50.966 Base-Backbone interact. energy: -0.226 local terms energy: -66.948772 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -326.578263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.784703 (E_RNA) where: Base-Base interactions energy: -225.731 where: short stacking energy: -96.563 Base-Backbone interact. energy: -0.528 local terms energy: -107.525484 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -301.359210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.359210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756847 (E_RNA) where: Base-Base interactions energy: -213.897 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.854 local terms energy: -93.006069 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 6.398 (S_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: 394 Temperature: 1.028571 Total energy: -269.732766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.732766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.555746 (E_RNA) where: Base-Base interactions energy: -188.621 where: short stacking energy: -75.225 Base-Backbone interact. energy: -0.508 local terms energy: -85.427239 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -273.269350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.269350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.111788 (E_RNA) where: Base-Base interactions energy: -199.121 where: short stacking energy: -90.892 Base-Backbone interact. energy: 2.337 local terms energy: -85.327695 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 8.842 (S_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: 394 Temperature: 1.157143 Total energy: -244.556307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.556307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.220143 (E_RNA) where: Base-Base interactions energy: -172.673 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.098 local terms energy: -78.449444 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -254.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.160045 (E_RNA) where: Base-Base interactions energy: -173.428 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.406 local terms energy: -88.326458 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 7.254 (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: 394 Temperature: 1.285714 Total energy: -207.450477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.450477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.194690 (E_RNA) where: Base-Base interactions energy: -146.047 where: short stacking energy: -59.248 Base-Backbone interact. energy: -1.282 local terms energy: -69.866169 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 9.744 (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: 394 Temperature: 1.350000 Total energy: -135.570585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.570585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.623843 (E_RNA) where: Base-Base interactions energy: -71.420 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.134 local terms energy: -71.070620 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 7.053 (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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -325.736538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.736538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.111887 (E_RNA) where: Base-Base interactions energy: -244.856 where: short stacking energy: -102.451 Base-Backbone interact. energy: 4.197 local terms energy: -92.452737 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 7.375 (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: 395 Temperature: 0.964286 Total energy: -314.747237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.747237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.421401 (E_RNA) where: Base-Base interactions energy: -214.477 where: short stacking energy: -93.444 Base-Backbone interact. energy: -1.483 local terms energy: -105.461875 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -287.515016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.515016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.108192 (E_RNA) where: Base-Base interactions energy: -203.801 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.217 local terms energy: -92.090407 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -262.160215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.160215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.337644 (E_RNA) where: Base-Base interactions energy: -178.494 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.672 local terms energy: -89.171590 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 6.177 (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: 8 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -254.326683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.326683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.780093 (E_RNA) where: Base-Base interactions energy: -185.946 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.532 local terms energy: -74.301700 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -256.327495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.327495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.135702 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -69.931 Base-Backbone interact. energy: 0.037 local terms energy: -83.125116 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 8.808 (S_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: 395 Temperature: 1.285714 Total energy: -212.496637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.496637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768332 (E_RNA) where: Base-Base interactions energy: -149.027 where: short stacking energy: -52.170 Base-Backbone interact. energy: -0.647 local terms energy: -73.094515 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 10.272 (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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -120.512462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.512462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.554378 (E_RNA) where: Base-Base interactions energy: -77.558 where: short stacking energy: -34.541 Base-Backbone interact. energy: -0.141 local terms energy: -54.855389 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 12.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -331.203352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.203352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762204 (E_RNA) where: Base-Base interactions energy: -243.417 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.319 local terms energy: -95.026341 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 7.559 (S_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: 396 Temperature: 0.964286 Total energy: -304.301663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.301663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.637703 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.510 local terms energy: -98.079232 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -288.210767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.210767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.415395 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.799 local terms energy: -98.280440 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 9.205 (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: 396 Temperature: 1.092857 Total energy: -263.645091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.645091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.978588 (E_RNA) where: Base-Base interactions energy: -182.088 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.309 local terms energy: -87.581285 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 6.333 (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: 396 Temperature: 1.157143 Total energy: -271.928754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.928754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.080970 (E_RNA) where: Base-Base interactions energy: -196.703 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.729 local terms energy: -84.648303 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 10.152 (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: 8 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -246.559574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.508897 (E_RNA) where: Base-Base interactions energy: -183.080 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.207 local terms energy: -72.222404 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 8.949 (S_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: 396 Temperature: 1.285714 Total energy: -228.886730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.886730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.498731 (E_RNA) where: Base-Base interactions energy: -160.049 where: short stacking energy: -70.332 Base-Backbone interact. energy: -1.016 local terms energy: -77.433356 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 9.612 (S_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: 396 Temperature: 1.350000 Total energy: -129.076077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.076077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.087917 (E_RNA) where: Base-Base interactions energy: -81.547 where: short stacking energy: -34.364 Base-Backbone interact. energy: 1.510 local terms energy: -62.050662 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 13.012 (S_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: 397 Temperature: 0.900000 Total energy: -326.294290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.294290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.940986 (E_RNA) where: Base-Base interactions energy: -242.842 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.234 local terms energy: -90.865299 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 7.647 (S_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: 397 Temperature: 0.964286 Total energy: -285.987526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.987526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549796 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.493 local terms energy: -92.745190 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -283.152771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.152771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.495691 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -75.827 Base-Backbone interact. energy: 0.514 local terms energy: -96.167650 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 4.343 (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: 1 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -264.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.135253 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -64.329 Base-Backbone interact. energy: -0.058 local terms energy: -76.376558 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -273.106207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.106207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.735636 (E_RNA) where: Base-Base interactions energy: -190.281 where: short stacking energy: -82.229 Base-Backbone interact. energy: 5.740 local terms energy: -95.194554 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 6.629 (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: 2 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -234.535831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.535831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.500857 (E_RNA) where: Base-Base interactions energy: -165.566 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.993 local terms energy: -76.942014 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -215.855516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.855516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.638611 (E_RNA) where: Base-Base interactions energy: -151.079 where: short stacking energy: -63.461 Base-Backbone interact. energy: -0.470 local terms energy: -75.089891 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -132.664971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.664971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.491111 (E_RNA) where: Base-Base interactions energy: -86.271 where: short stacking energy: -28.867 Base-Backbone interact. energy: -0.049 local terms energy: -56.171079 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 9.826 (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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -319.050538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.050538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.383454 (E_RNA) where: Base-Base interactions energy: -232.786 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.524 local terms energy: -93.074119 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -282.849367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.849367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.766563 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -83.717 Base-Backbone interact. energy: -0.649 local terms energy: -85.951116 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -6.893 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -274.722677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.722677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.386748 (E_RNA) where: Base-Base interactions energy: -194.588 where: short stacking energy: -71.316 Base-Backbone interact. energy: -0.658 local terms energy: -87.141181 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 7.664 (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: 6 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -273.728882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.728882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.595028 (E_RNA) where: Base-Base interactions energy: -186.810 where: short stacking energy: -71.772 Base-Backbone interact. energy: -1.104 local terms energy: -91.681421 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 5.866 (S_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: 398 Temperature: 1.157143 Total energy: -268.311780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.311780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.466318 (E_RNA) where: Base-Base interactions energy: -184.219 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.531 local terms energy: -88.716529 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 5.155 (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: 2 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -224.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.699572 (E_RNA) where: Base-Base interactions energy: -146.519 where: short stacking energy: -61.636 Base-Backbone interact. energy: 0.998 local terms energy: -85.178621 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 6.267 (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: 8 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -222.554627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.554627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.508668 (E_RNA) where: Base-Base interactions energy: -156.732 where: short stacking energy: -61.358 Base-Backbone interact. energy: -0.208 local terms energy: -69.568503 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 3.954 (S_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: 398 Temperature: 1.350000 Total energy: -126.317157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.317157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.563713 (E_RNA) where: Base-Base interactions energy: -78.497 where: short stacking energy: -30.413 Base-Backbone interact. energy: -0.526 local terms energy: -56.541092 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 9.247 (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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -310.752973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.752973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.926073 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.495 local terms energy: -93.830454 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -280.415044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.415044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.262383 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -83.357 Base-Backbone interact. energy: -0.549 local terms energy: -83.227782 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 8.847 (S_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: 1.028571 Total energy: -289.596137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.596137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.165142 (E_RNA) where: Base-Base interactions energy: -205.756 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.462 local terms energy: -93.947271 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -257.978585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.978585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.810250 (E_RNA) where: Base-Base interactions energy: -181.652 where: short stacking energy: -69.091 Base-Backbone interact. energy: 1.562 local terms energy: -82.719800 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 4.832 (S_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: 399 Temperature: 1.157143 Total energy: -249.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.968833 (E_RNA) where: Base-Base interactions energy: -169.059 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.489 local terms energy: -86.420520 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 6.852 (S_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: 399 Temperature: 1.221429 Total energy: -226.447831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.447831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.403361 (E_RNA) where: Base-Base interactions energy: -159.105 where: short stacking energy: -67.813 Base-Backbone interact. energy: -0.286 local terms energy: -72.012000 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 4.956 (S_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: 399 Temperature: 1.285714 Total energy: -237.438524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.438524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.745425 (E_RNA) where: Base-Base interactions energy: -155.984 where: short stacking energy: -74.119 Base-Backbone interact. energy: -0.277 local terms energy: -90.484373 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 9.307 (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: 399 Temperature: 1.350000 Total energy: -122.071849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.071849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.863191 (E_RNA) where: Base-Base interactions energy: -79.683 where: short stacking energy: -34.845 Base-Backbone interact. energy: -0.703 local terms energy: -56.477741 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 14.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -308.442870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.442870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.160790 (E_RNA) where: Base-Base interactions energy: -225.972 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.624 local terms energy: -89.564373 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -288.529647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.529647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.567696 (E_RNA) where: Base-Base interactions energy: -208.516 where: short stacking energy: -83.709 Base-Backbone interact. energy: -1.438 local terms energy: -88.613141 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -275.378304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.378304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.598686 (E_RNA) where: Base-Base interactions energy: -194.398 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.498 local terms energy: -89.702470 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -270.762133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.762133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.783033 (E_RNA) where: Base-Base interactions energy: -192.706 where: short stacking energy: -75.514 Base-Backbone interact. energy: 0.495 local terms energy: -84.572464 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -264.543310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.543310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.162678 (E_RNA) where: Base-Base interactions energy: -180.864 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.440 local terms energy: -89.859152 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -214.492506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.492506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.806909 (E_RNA) where: Base-Base interactions energy: -156.331 where: short stacking energy: -54.540 Base-Backbone interact. energy: 1.596 local terms energy: -65.072046 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 5.314 (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: 8 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -237.141985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.141985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.232289 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.273 local terms energy: -98.805186 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -114.905868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.905868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.350338 (E_RNA) where: Base-Base interactions energy: -78.733 where: short stacking energy: -34.886 Base-Backbone interact. energy: 0.738 local terms energy: -42.356077 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: 1.578 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -323.686963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.686963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.664402 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.751 local terms energy: -99.427748 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 8.977 (S_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: 401 Temperature: 0.964286 Total energy: -298.804191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.804191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.841680 (E_RNA) where: Base-Base interactions energy: -212.640 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.361 local terms energy: -94.841428 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 9.037 (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: 1 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -277.609868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.609868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.997355 (E_RNA) where: Base-Base interactions energy: -200.622 where: short stacking energy: -76.760 Base-Backbone interact. energy: -1.075 local terms energy: -86.300268 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 10.387 (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: 5 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -281.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.014640 (E_RNA) where: Base-Base interactions energy: -194.993 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.388 local terms energy: -93.633415 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -256.993281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.993281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735128 (E_RNA) where: Base-Base interactions energy: -184.551 where: short stacking energy: -75.518 Base-Backbone interact. energy: -0.767 local terms energy: -77.417364 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 5.742 (S_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: 401 Temperature: 1.221429 Total energy: -247.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.747661 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -71.497 Base-Backbone interact. energy: -0.748 local terms energy: -75.398309 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -195.209266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.209266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.271576 (E_RNA) where: Base-Base interactions energy: -143.983 where: short stacking energy: -55.850 Base-Backbone interact. energy: -0.342 local terms energy: -64.946422 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 14.062 (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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -120.326790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.326790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.979899 (E_RNA) where: Base-Base interactions energy: -68.184 where: short stacking energy: -19.253 Base-Backbone interact. energy: -1.108 local terms energy: -62.687668 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -308.984621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.984621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.858851 (E_RNA) where: Base-Base interactions energy: -224.857 where: short stacking energy: -89.471 Base-Backbone interact. energy: -2.697 local terms energy: -90.305190 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 8.874 (S_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: 402 Temperature: 0.964286 Total energy: -298.749460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.295393 (E_RNA) where: Base-Base interactions energy: -211.523 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.439 local terms energy: -96.333734 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 9.546 (S_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: 402 Temperature: 1.028571 Total energy: -276.908934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.908934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.156776 (E_RNA) where: Base-Base interactions energy: -196.501 where: short stacking energy: -74.724 Base-Backbone interact. energy: -0.320 local terms energy: -89.335296 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -280.624085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.624085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.306788 (E_RNA) where: Base-Base interactions energy: -184.571 where: short stacking energy: -82.770 Base-Backbone interact. energy: -0.153 local terms energy: -100.583009 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 4.683 (S_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: 402 Temperature: 1.157143 Total energy: -255.633478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.633478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.497512 (E_RNA) where: Base-Base interactions energy: -178.772 where: short stacking energy: -68.603 Base-Backbone interact. energy: 0.046 local terms energy: -83.770923 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 6.864 (S_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: 402 Temperature: 1.221429 Total energy: -261.835850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.835850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.067902 (E_RNA) where: Base-Base interactions energy: -187.383 where: short stacking energy: -78.370 Base-Backbone interact. energy: 2.196 local terms energy: -83.881209 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -206.982192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.982192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.122005 (E_RNA) where: Base-Base interactions energy: -138.784 where: short stacking energy: -47.904 Base-Backbone interact. energy: -0.177 local terms energy: -75.160711 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 7.140 (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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -133.735066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.735066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.644030 (E_RNA) where: Base-Base interactions energy: -101.541 where: short stacking energy: -24.560 Base-Backbone interact. energy: 8.141 local terms energy: -54.243975 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: 1.362 Dist. restrs. and SS energy: 13.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -302.229969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.270769 (E_RNA) where: Base-Base interactions energy: -219.755 where: short stacking energy: -85.111 Base-Backbone interact. energy: 0.913 local terms energy: -92.428803 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -279.734062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.734062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.246393 (E_RNA) where: Base-Base interactions energy: -195.241 where: short stacking energy: -73.684 Base-Backbone interact. energy: -0.268 local terms energy: -91.737291 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 7.512 (S_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: 403 Temperature: 1.028571 Total energy: -289.639917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.639917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.171292 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -76.278 Base-Backbone interact. energy: -0.354 local terms energy: -96.295088 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -255.458709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.458709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.104622 (E_RNA) where: Base-Base interactions energy: -183.365 where: short stacking energy: -73.403 Base-Backbone interact. energy: 1.564 local terms energy: -79.303875 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 5.646 (S_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: 403 Temperature: 1.157143 Total energy: -261.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.144106 (E_RNA) where: Base-Base interactions energy: -179.048 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.389 local terms energy: -87.707097 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -225.243719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.243719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.172185 (E_RNA) where: Base-Base interactions energy: -171.351 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.193 local terms energy: -62.627874 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 8.928 (S_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: 403 Temperature: 1.285714 Total energy: -242.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.140938 (E_RNA) where: Base-Base interactions energy: -161.298 where: short stacking energy: -65.808 Base-Backbone interact. energy: 0.325 local terms energy: -89.167676 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 7.780 (S_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: 1.350000 Total energy: -132.045650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.045650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.157781 (E_RNA) where: Base-Base interactions energy: -94.414 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.656 local terms energy: -51.087299 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 14.112 (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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -311.959384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.959384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.826912 (E_RNA) where: Base-Base interactions energy: -227.423 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.351 local terms energy: -93.053048 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 8.868 (S_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: 404 Temperature: 0.964286 Total energy: -272.046602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.046602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.255300 (E_RNA) where: Base-Base interactions energy: -195.917 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.593 local terms energy: -88.745571 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 13.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -288.851764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.851764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.783087 (E_RNA) where: Base-Base interactions energy: -198.090 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.453 local terms energy: -98.239982 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 7.931 (S_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: 404 Temperature: 1.092857 Total energy: -248.821285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.821285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.619757 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -70.389 Base-Backbone interact. energy: 1.285 local terms energy: -78.740611 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 7.798 (S_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: 404 Temperature: 1.157143 Total energy: -247.294465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.294465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.371124 (E_RNA) where: Base-Base interactions energy: -180.358 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.045 local terms energy: -76.968097 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -246.453915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.453915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.634632 (E_RNA) where: Base-Base interactions energy: -182.005 where: short stacking energy: -75.298 Base-Backbone interact. energy: 0.401 local terms energy: -70.030133 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -242.361956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.361956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.392955 (E_RNA) where: Base-Base interactions energy: -167.882 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.557 local terms energy: -81.953897 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -164.784928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.784928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.789149 (E_RNA) where: Base-Base interactions energy: -109.010 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.715 local terms energy: -62.064842 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -315.696131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.696131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.607242 (E_RNA) where: Base-Base interactions energy: -227.925 where: short stacking energy: -81.547 Base-Backbone interact. energy: 1.083 local terms energy: -95.765310 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 6.911 (S_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: 405 Temperature: 0.964286 Total energy: -292.176703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.176703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.376691 (E_RNA) where: Base-Base interactions energy: -213.103 where: short stacking energy: -87.818 Base-Backbone interact. energy: 0.999 local terms energy: -90.273153 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -275.136948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.136948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304926 (E_RNA) where: Base-Base interactions energy: -187.181 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.415 local terms energy: -93.709434 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -249.759720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.759720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.753448 (E_RNA) where: Base-Base interactions energy: -173.650 where: short stacking energy: -71.261 Base-Backbone interact. energy: -0.221 local terms energy: -82.882311 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 6.994 (S_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: 405 Temperature: 1.157143 Total energy: -256.541610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.541610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.631664 (E_RNA) where: Base-Base interactions energy: -174.685 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.251 local terms energy: -90.694882 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -250.564588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.470375 (E_RNA) where: Base-Base interactions energy: -188.822 where: short stacking energy: -74.616 Base-Backbone interact. energy: 0.371 local terms energy: -72.018921 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 9.906 (S_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: 405 Temperature: 1.285714 Total energy: -244.535798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.535798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.332367 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.333 local terms energy: -83.805313 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -131.014764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.014764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.363417 (E_RNA) where: Base-Base interactions energy: -74.202 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.060 local terms energy: -67.102042 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: 2.525 Dist. restrs. and SS energy: 10.349 (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: 406 Temperature: 0.900000 Total energy: -312.277417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.411939 (E_RNA) where: Base-Base interactions energy: -228.884 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.512 local terms energy: -89.016176 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 6.135 (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: 4 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -299.795505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.795505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.792103 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.932 local terms energy: -93.252558 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 9.997 (S_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: 406 Temperature: 1.028571 Total energy: -272.204762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.204762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.344045 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.170 local terms energy: -81.034022 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 8.139 (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: 1 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -277.446163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.446163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.840336 (E_RNA) where: Base-Base interactions energy: -197.218 where: short stacking energy: -78.195 Base-Backbone interact. energy: -0.457 local terms energy: -88.165182 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -269.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.871186 (E_RNA) where: Base-Base interactions energy: -184.305 where: short stacking energy: -78.800 Base-Backbone interact. energy: -1.998 local terms energy: -90.567780 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 7.154 (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: 8 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -256.726134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.726134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.533897 (E_RNA) where: Base-Base interactions energy: -186.875 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.486 local terms energy: -75.173258 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 5.808 (S_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: 406 Temperature: 1.285714 Total energy: -236.835132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.835132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.455810 (E_RNA) where: Base-Base interactions energy: -162.338 where: short stacking energy: -59.565 Base-Backbone interact. energy: -0.573 local terms energy: -82.544826 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -132.975275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.975275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.495163 (E_RNA) where: Base-Base interactions energy: -89.352 where: short stacking energy: -35.826 Base-Backbone interact. energy: 1.359 local terms energy: -55.502254 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 10.520 (S_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: 407 Temperature: 0.900000 Total energy: -306.984079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.984079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.078530 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.257 local terms energy: -87.826746 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 8.094 (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: 4 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -292.443456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.963747 (E_RNA) where: Base-Base interactions energy: -207.690 where: short stacking energy: -85.035 Base-Backbone interact. energy: -1.383 local terms energy: -90.890321 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -271.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.366314 (E_RNA) where: Base-Base interactions energy: -180.634 where: short stacking energy: -80.784 Base-Backbone interact. energy: 0.161 local terms energy: -98.892502 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 8.220 (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: 407 Temperature: 1.092857 Total energy: -279.130678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.130678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.571362 (E_RNA) where: Base-Base interactions energy: -199.332 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.534 local terms energy: -86.705393 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 7.441 (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: 1 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -253.538149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.538149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.314071 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -69.515 Base-Backbone interact. energy: -0.152 local terms energy: -73.092650 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 9.776 (S_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: 407 Temperature: 1.221429 Total energy: -239.384501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.427592 (E_RNA) where: Base-Base interactions energy: -166.196 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.532 local terms energy: -77.699054 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 5.043 (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: 8 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -233.446797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.905964 (E_RNA) where: Base-Base interactions energy: -160.218 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.232 local terms energy: -81.456601 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -140.381601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.381601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.723488 (E_RNA) where: Base-Base interactions energy: -105.078 where: short stacking energy: -39.307 Base-Backbone interact. energy: -0.565 local terms energy: -52.081259 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 17.342 (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: 408 Temperature: 0.900000 Total energy: -307.553740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.553740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.791090 (E_RNA) where: Base-Base interactions energy: -218.380 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.732 local terms energy: -97.678152 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 9.237 (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: 4 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -283.841624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.841624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.581926 (E_RNA) where: Base-Base interactions energy: -194.454 where: short stacking energy: -78.221 Base-Backbone interact. energy: -1.393 local terms energy: -96.735428 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 8.740 (S_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: 408 Temperature: 1.028571 Total energy: -284.186675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.186675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.483527 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -83.098 Base-Backbone interact. energy: 0.106 local terms energy: -95.655088 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -271.733370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.733370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.895217 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.738 local terms energy: -83.953049 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 5.162 (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: 1 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -240.331371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.331371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.621223 (E_RNA) where: Base-Base interactions energy: -167.070 where: short stacking energy: -63.480 Base-Backbone interact. energy: 1.108 local terms energy: -83.659568 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -231.566921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.566921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.568882 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.208 local terms energy: -80.527322 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 6.002 (S_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: 408 Temperature: 1.285714 Total energy: -217.478466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.478466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.174543 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -57.043 Base-Backbone interact. energy: 2.099 local terms energy: -77.016123 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 10.696 (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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -150.773163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.773163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.324792 (E_RNA) where: Base-Base interactions energy: -90.001 where: short stacking energy: -32.723 Base-Backbone interact. energy: -0.227 local terms energy: -67.097636 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 6.552 (S_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: 409 Temperature: 0.900000 Total energy: -297.854491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.854491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.695960 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.677 local terms energy: -88.545824 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 10.841 (S_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: 409 Temperature: 0.964286 Total energy: -275.060738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.060738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.783677 (E_RNA) where: Base-Base interactions energy: -192.565 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.974 local terms energy: -90.244820 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 8.723 (S_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: 409 Temperature: 1.028571 Total energy: -285.673098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.673098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.605835 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -74.690 Base-Backbone interact. energy: -1.142 local terms energy: -89.407678 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 6.933 (S_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: 409 Temperature: 1.092857 Total energy: -286.738045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.738045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.570104 (E_RNA) where: Base-Base interactions energy: -198.049 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.475 local terms energy: -96.046615 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 7.832 (S_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: 409 Temperature: 1.157143 Total energy: -251.602970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.602970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.611503 (E_RNA) where: Base-Base interactions energy: -181.433 where: short stacking energy: -72.746 Base-Backbone interact. energy: -0.390 local terms energy: -82.788586 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 13.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -253.865436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.865436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.947211 (E_RNA) where: Base-Base interactions energy: -169.716 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.284 local terms energy: -90.946762 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -202.954781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.954781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.558794 (E_RNA) where: Base-Base interactions energy: -141.495 where: short stacking energy: -56.570 Base-Backbone interact. energy: -0.354 local terms energy: -69.710476 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -169.323788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.323788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.633402 (E_RNA) where: Base-Base interactions energy: -118.671 where: short stacking energy: -44.707 Base-Backbone interact. energy: -1.675 local terms energy: -55.286825 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -292.448531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.448531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.487702 (E_RNA) where: Base-Base interactions energy: -210.141 where: short stacking energy: -89.691 Base-Backbone interact. energy: 0.983 local terms energy: -92.329426 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -297.760532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.760532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.347156 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.704 local terms energy: -86.724787 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 9.587 (S_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: 410 Temperature: 1.028571 Total energy: -278.183517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.183517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260666 (E_RNA) where: Base-Base interactions energy: -198.090 where: short stacking energy: -81.337 Base-Backbone interact. energy: -1.279 local terms energy: -86.892019 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 8.077 (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: 6 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -279.026266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.026266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.578403 (E_RNA) where: Base-Base interactions energy: -188.797 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.598 local terms energy: -96.183808 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 6.552 (S_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: 410 Temperature: 1.157143 Total energy: -246.637000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.637000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.219442 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.607 local terms energy: -76.163656 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 13.582 (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: 5 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -245.590612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.590612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.035411 (E_RNA) where: Base-Base interactions energy: -169.151 where: short stacking energy: -61.780 Base-Backbone interact. energy: 0.078 local terms energy: -81.962587 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 5.445 (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: 8 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -192.216899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.216899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.815146 (E_RNA) where: Base-Base interactions energy: -136.605 where: short stacking energy: -58.443 Base-Backbone interact. energy: 0.093 local terms energy: -64.302226 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -159.703590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.703590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.221611 (E_RNA) where: Base-Base interactions energy: -121.519 where: short stacking energy: -42.510 Base-Backbone interact. energy: 1.814 local terms energy: -48.515878 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -321.963284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.963284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.409076 (E_RNA) where: Base-Base interactions energy: -231.166 where: short stacking energy: -102.403 Base-Backbone interact. energy: 1.390 local terms energy: -101.632950 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -286.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.685593 (E_RNA) where: Base-Base interactions energy: -195.670 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.323 local terms energy: -100.692289 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 9.880 (S_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: 411 Temperature: 1.028571 Total energy: -272.094188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.094188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.063959 (E_RNA) where: Base-Base interactions energy: -188.869 where: short stacking energy: -67.426 Base-Backbone interact. energy: -1.294 local terms energy: -90.900474 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 8.970 (S_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: 411 Temperature: 1.092857 Total energy: -267.680959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.680959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.661300 (E_RNA) where: Base-Base interactions energy: -188.391 where: short stacking energy: -80.726 Base-Backbone interact. energy: -0.749 local terms energy: -85.521218 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 6.980 (S_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: 411 Temperature: 1.157143 Total energy: -239.815517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.815517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.994804 (E_RNA) where: Base-Base interactions energy: -171.681 where: short stacking energy: -62.924 Base-Backbone interact. energy: -0.363 local terms energy: -78.950553 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 11.179 (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: 411 Temperature: 1.221429 Total energy: -281.192693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.176284 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.482 local terms energy: -90.838535 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 6.984 (S_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: 411 Temperature: 1.285714 Total energy: -188.900843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.900843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.054048 (E_RNA) where: Base-Base interactions energy: -122.971 where: short stacking energy: -39.384 Base-Backbone interact. energy: -0.974 local terms energy: -72.108328 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -185.428279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.428279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.354373 (E_RNA) where: Base-Base interactions energy: -132.443 where: short stacking energy: -55.636 Base-Backbone interact. energy: 0.572 local terms energy: -64.482613 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -325.009853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.357776 (E_RNA) where: Base-Base interactions energy: -230.471 where: short stacking energy: -96.180 Base-Backbone interact. energy: -0.298 local terms energy: -103.588782 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -297.202259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.202259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.376664 (E_RNA) where: Base-Base interactions energy: -215.819 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.521 local terms energy: -89.036652 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 8.174 (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: 4 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -282.047638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.047638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.120140 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.410 local terms energy: -92.050465 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -279.683954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.683954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.987317 (E_RNA) where: Base-Base interactions energy: -190.814 where: short stacking energy: -71.229 Base-Backbone interact. energy: -1.254 local terms energy: -96.918725 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -262.532721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.532721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.635084 (E_RNA) where: Base-Base interactions energy: -182.548 where: short stacking energy: -77.316 Base-Backbone interact. energy: -0.644 local terms energy: -84.442928 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -235.238879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.238879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.900415 (E_RNA) where: Base-Base interactions energy: -173.689 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.146 local terms energy: -71.065368 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 9.662 (S_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: 412 Temperature: 1.285714 Total energy: -179.820387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.820387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.899502 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.900 local terms energy: -74.391104 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -176.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.732191 (E_RNA) where: Base-Base interactions energy: -108.730 where: short stacking energy: -50.767 Base-Backbone interact. energy: 1.681 local terms energy: -72.682709 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 2.862 (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: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -317.516506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.516506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.582769 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -91.351 Base-Backbone interact. energy: 2.839 local terms energy: -103.418878 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 8.066 (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: 4 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -289.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.604144 (E_RNA) where: Base-Base interactions energy: -203.196 where: short stacking energy: -72.111 Base-Backbone interact. energy: -1.077 local terms energy: -93.331623 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 8.211 (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: 2 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -274.469376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.469376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.273145 (E_RNA) where: Base-Base interactions energy: -189.673 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.413 local terms energy: -94.187425 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -288.616781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.616781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748366 (E_RNA) where: Base-Base interactions energy: -208.348 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.548 local terms energy: -85.852103 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -263.622197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.622197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.865054 (E_RNA) where: Base-Base interactions energy: -183.670 where: short stacking energy: -71.731 Base-Backbone interact. energy: -0.666 local terms energy: -86.529309 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 7.243 (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: 3 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -201.457658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.457658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.293304 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.461 local terms energy: -64.467688 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 11.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -227.185629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.185629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.050444 (E_RNA) where: Base-Base interactions energy: -162.232 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.508 local terms energy: -72.310680 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 7.865 (S_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: 413 Temperature: 1.350000 Total energy: -157.755994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.755994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.209530 (E_RNA) where: Base-Base interactions energy: -96.238 where: short stacking energy: -37.238 Base-Backbone interact. energy: -0.164 local terms energy: -65.807662 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 4.454 (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: 414 Temperature: 0.900000 Total energy: -316.221671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.221671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.102891 (E_RNA) where: Base-Base interactions energy: -221.839 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.252 local terms energy: -103.012408 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -295.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.330984 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -86.741 Base-Backbone interact. energy: -0.457 local terms energy: -89.514238 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -299.657316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.657316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359006 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -76.567 Base-Backbone interact. energy: -1.081 local terms energy: -100.936185 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 7.702 (S_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: 414 Temperature: 1.092857 Total energy: -269.927216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.927216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.014615 (E_RNA) where: Base-Base interactions energy: -196.031 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.510 local terms energy: -81.473678 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -256.880896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.880896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.239989 (E_RNA) where: Base-Base interactions energy: -187.165 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.895 local terms energy: -75.180116 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 6.359 (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: 414 Temperature: 1.221429 Total energy: -213.997239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.997239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.898490 (E_RNA) where: Base-Base interactions energy: -145.150 where: short stacking energy: -61.355 Base-Backbone interact. energy: 1.657 local terms energy: -83.405493 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 12.901 (S_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: 414 Temperature: 1.285714 Total energy: -229.482031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.482031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.837859 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -69.757 Base-Backbone interact. energy: 1.530 local terms energy: -70.561173 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 14.356 (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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -169.163359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.163359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.936321 (E_RNA) where: Base-Base interactions energy: -108.372 where: short stacking energy: -49.278 Base-Backbone interact. energy: -0.483 local terms energy: -66.081036 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -320.014429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.014429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329837 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.432 local terms energy: -96.260791 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -313.660421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.417885 (E_RNA) where: Base-Base interactions energy: -239.630 where: short stacking energy: -89.039 Base-Backbone interact. energy: 0.401 local terms energy: -88.188827 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -279.379159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.379159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.380401 (E_RNA) where: Base-Base interactions energy: -194.623 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.300 local terms energy: -95.457360 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -274.475538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.475538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.961260 (E_RNA) where: Base-Base interactions energy: -187.373 where: short stacking energy: -82.318 Base-Backbone interact. energy: -0.311 local terms energy: -91.277265 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -263.915089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.915089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.671520 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -78.008 Base-Backbone interact. energy: 0.681 local terms energy: -78.841054 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 6.756 (S_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: 415 Temperature: 1.221429 Total energy: -239.888908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.253267 (E_RNA) where: Base-Base interactions energy: -178.909 where: short stacking energy: -67.506 Base-Backbone interact. energy: -0.779 local terms energy: -74.565304 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 14.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -204.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.861596 (E_RNA) where: Base-Base interactions energy: -144.104 where: short stacking energy: -56.074 Base-Backbone interact. energy: 0.351 local terms energy: -69.108442 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -163.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.920546 (E_RNA) where: Base-Base interactions energy: -103.975 where: short stacking energy: -45.375 Base-Backbone interact. energy: 0.788 local terms energy: -65.733753 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -313.504293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.504293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.638505 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -84.465 Base-Backbone interact. energy: -0.684 local terms energy: -97.954438 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -304.182610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.488068 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.670 local terms energy: -92.488100 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -288.854314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.854314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.474675 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.914 local terms energy: -86.118279 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 8.620 (S_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: 416 Temperature: 1.092857 Total energy: -272.499823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.499823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.909700 (E_RNA) where: Base-Base interactions energy: -189.285 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.450 local terms energy: -89.173836 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -263.874865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.874865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.326893 (E_RNA) where: Base-Base interactions energy: -187.055 where: short stacking energy: -77.652 Base-Backbone interact. energy: -1.038 local terms energy: -83.233484 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 7.452 (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: 416 Temperature: 1.221429 Total energy: -237.310781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.310781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.561574 (E_RNA) where: Base-Base interactions energy: -164.487 where: short stacking energy: -58.454 Base-Backbone interact. energy: -1.299 local terms energy: -81.776073 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -191.590458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.590458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.798692 (E_RNA) where: Base-Base interactions energy: -134.362 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.412 local terms energy: -66.024646 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 9.208 (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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -146.512999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.512999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.769435 (E_RNA) where: Base-Base interactions energy: -84.274 where: short stacking energy: -29.979 Base-Backbone interact. energy: -0.288 local terms energy: -65.206885 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 3.256 (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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -320.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423027 (E_RNA) where: Base-Base interactions energy: -236.996 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.317 local terms energy: -97.110449 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -308.367603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.367603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.591425 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -78.167 Base-Backbone interact. energy: 0.009 local terms energy: -95.983675 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -274.744520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.744520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.576558 (E_RNA) where: Base-Base interactions energy: -204.011 where: short stacking energy: -77.123 Base-Backbone interact. energy: 0.241 local terms energy: -80.806862 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 9.832 (S_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: 417 Temperature: 1.092857 Total energy: -286.295173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.295173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428862 (E_RNA) where: Base-Base interactions energy: -202.493 where: short stacking energy: -86.692 Base-Backbone interact. energy: -0.228 local terms energy: -96.707557 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -269.303924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.303924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.866880 (E_RNA) where: Base-Base interactions energy: -186.293 where: short stacking energy: -67.948 Base-Backbone interact. energy: -0.526 local terms energy: -87.047206 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -252.926100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.926100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.907849 (E_RNA) where: Base-Base interactions energy: -178.260 where: short stacking energy: -73.636 Base-Backbone interact. energy: -0.170 local terms energy: -84.477029 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -189.834320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.834320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.505211 (E_RNA) where: Base-Base interactions energy: -134.273 where: short stacking energy: -50.590 Base-Backbone interact. energy: -0.938 local terms energy: -63.294307 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -199.601936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.601936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628036 (E_RNA) where: Base-Base interactions energy: -128.575 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.269 local terms energy: -75.784014 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 5.026 (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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -307.049061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.049061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.285760 (E_RNA) where: Base-Base interactions energy: -211.369 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.340 local terms energy: -105.576957 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 10.237 (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: 6 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -302.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.600243 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -82.766 Base-Backbone interact. energy: 0.759 local terms energy: -90.596808 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 15.873 (S_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: 418 Temperature: 1.028571 Total energy: -282.207404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.207404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.146338 (E_RNA) where: Base-Base interactions energy: -199.112 where: short stacking energy: -76.947 Base-Backbone interact. energy: -0.286 local terms energy: -90.748526 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 7.939 (S_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: 418 Temperature: 1.092857 Total energy: -273.811302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.811302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.675586 (E_RNA) where: Base-Base interactions energy: -194.781 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.359 local terms energy: -86.535548 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -272.146411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.146411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.057286 (E_RNA) where: Base-Base interactions energy: -194.955 where: short stacking energy: -74.229 Base-Backbone interact. energy: 0.045 local terms energy: -82.147652 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 4.911 (S_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: 418 Temperature: 1.221429 Total energy: -245.998242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.998242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.970917 (E_RNA) where: Base-Base interactions energy: -176.913 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.501 local terms energy: -75.556859 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -8.171 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 6.973 (S_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: 418 Temperature: 1.285714 Total energy: -200.969281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.969281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.995586 (E_RNA) where: Base-Base interactions energy: -147.770 where: short stacking energy: -48.480 Base-Backbone interact. energy: 3.749 local terms energy: -67.974266 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 11.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -190.684009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.684009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.158715 (E_RNA) where: Base-Base interactions energy: -119.273 where: short stacking energy: -48.931 Base-Backbone interact. energy: -1.125 local terms energy: -78.760289 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -319.891269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.891269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.198136 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.456 local terms energy: -107.839398 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -304.177892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.177892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.278722 (E_RNA) where: Base-Base interactions energy: -223.717 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.754 local terms energy: -92.808173 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 13.101 (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: 419 Temperature: 1.028571 Total energy: -275.024266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.024266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.168043 (E_RNA) where: Base-Base interactions energy: -196.471 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.542 local terms energy: -86.155313 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -285.350761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.350761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.718294 (E_RNA) where: Base-Base interactions energy: -198.605 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.148 local terms energy: -92.965544 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 6.368 (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: 419 Temperature: 1.157143 Total energy: -243.965636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.965636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.712799 (E_RNA) where: Base-Base interactions energy: -172.521 where: short stacking energy: -64.334 Base-Backbone interact. energy: 0.361 local terms energy: -83.552270 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 11.747 (S_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: 419 Temperature: 1.221429 Total energy: -249.596186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.596186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.314694 (E_RNA) where: Base-Base interactions energy: -180.594 where: short stacking energy: -67.590 Base-Backbone interact. energy: -1.120 local terms energy: -74.601419 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -206.305852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.305852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.179946 (E_RNA) where: Base-Base interactions energy: -136.485 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.137 local terms energy: -76.557560 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 6.874 (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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -184.237003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.237003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.897957 (E_RNA) where: Base-Base interactions energy: -121.947 where: short stacking energy: -42.318 Base-Backbone interact. energy: -0.565 local terms energy: -68.385382 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 6.661 (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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -320.017809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.017809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.762177 (E_RNA) where: Base-Base interactions energy: -226.034 where: short stacking energy: -96.846 Base-Backbone interact. energy: -0.552 local terms energy: -101.175555 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -302.211085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.211085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.116569 (E_RNA) where: Base-Base interactions energy: -214.668 where: short stacking energy: -83.654 Base-Backbone interact. energy: 0.781 local terms energy: -98.229489 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -261.207576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.207576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.153662 (E_RNA) where: Base-Base interactions energy: -188.296 where: short stacking energy: -61.279 Base-Backbone interact. energy: 1.177 local terms energy: -86.035541 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 11.946 (S_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: 420 Temperature: 1.092857 Total energy: -267.594784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.211018 (E_RNA) where: Base-Base interactions energy: -180.976 where: short stacking energy: -70.622 Base-Backbone interact. energy: -1.014 local terms energy: -90.220807 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -253.892278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.892278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.302182 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.476 local terms energy: -77.732247 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -245.280156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.280156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.757018 (E_RNA) where: Base-Base interactions energy: -175.533 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.458 local terms energy: -82.766495 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 13.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -193.949888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.949888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.230477 (E_RNA) where: Base-Base interactions energy: -134.965 where: short stacking energy: -50.966 Base-Backbone interact. energy: 1.322 local terms energy: -67.587994 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 7.281 (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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -203.962479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.962479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.241912 (E_RNA) where: Base-Base interactions energy: -144.193 where: short stacking energy: -57.246 Base-Backbone interact. energy: 1.451 local terms energy: -65.499482 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -10.363 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 4.279 (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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -329.045692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.045692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.870743 (E_RNA) where: Base-Base interactions energy: -231.910 where: short stacking energy: -102.662 Base-Backbone interact. energy: -0.104 local terms energy: -104.857175 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 7.825 (S_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: 421 Temperature: 0.964286 Total energy: -286.685653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.685653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.577868 (E_RNA) where: Base-Base interactions energy: -201.065 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.356 local terms energy: -93.156783 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 7.892 (S_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: 421 Temperature: 1.028571 Total energy: -314.618811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.618811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.432551 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.823 local terms energy: -97.653572 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 8.814 (S_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: 421 Temperature: 1.092857 Total energy: -273.926836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.560495 (E_RNA) where: Base-Base interactions energy: -191.572 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.903 local terms energy: -87.085355 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 5.634 (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: 1 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -265.180875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.180875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.233270 (E_RNA) where: Base-Base interactions energy: -188.592 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.868 local terms energy: -83.772832 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -239.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.710781 (E_RNA) where: Base-Base interactions energy: -165.866 where: short stacking energy: -57.737 Base-Backbone interact. energy: -0.704 local terms energy: -86.141442 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 12.886 (S_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: 421 Temperature: 1.285714 Total energy: -184.132039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.132039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.398959 (E_RNA) where: Base-Base interactions energy: -121.815 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.316 local terms energy: -73.268547 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -207.566607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.566607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.647805 (E_RNA) where: Base-Base interactions energy: -138.761 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.482 local terms energy: -73.404844 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 5.081 (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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -331.483250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.483250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.374437 (E_RNA) where: Base-Base interactions energy: -227.590 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.499 local terms energy: -110.285711 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 6.891 (S_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: 422 Temperature: 0.964286 Total energy: -274.717003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.717003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.265263 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -77.743 Base-Backbone interact. energy: 0.580 local terms energy: -81.998552 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 8.548 (S_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: 422 Temperature: 1.028571 Total energy: -268.499351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.499351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.711132 (E_RNA) where: Base-Base interactions energy: -181.084 where: short stacking energy: -69.351 Base-Backbone interact. energy: -1.432 local terms energy: -93.194996 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 7.212 (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: 422 Temperature: 1.092857 Total energy: -300.509915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.509915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.843039 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -81.736 Base-Backbone interact. energy: -1.238 local terms energy: -85.950819 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 12.333 (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: 422 Temperature: 1.157143 Total energy: -253.892865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.892865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.913893 (E_RNA) where: Base-Base interactions energy: -184.729 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.584 local terms energy: -78.600450 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -252.310450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.725760 (E_RNA) where: Base-Base interactions energy: -179.451 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.589 local terms energy: -79.686024 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -213.841487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.841487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.020230 (E_RNA) where: Base-Base interactions energy: -150.262 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.763 local terms energy: -66.995317 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 4.179 (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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -201.333103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.333103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974848 (E_RNA) where: Base-Base interactions energy: -154.281 where: short stacking energy: -56.749 Base-Backbone interact. energy: -0.417 local terms energy: -62.277197 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 15.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -321.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.272386 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.067 local terms energy: -100.686090 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -283.193786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.193786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.969140 (E_RNA) where: Base-Base interactions energy: -207.806 where: short stacking energy: -83.550 Base-Backbone interact. energy: 1.496 local terms energy: -84.659754 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 7.775 (S_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: 423 Temperature: 1.028571 Total energy: -262.514675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.320667 (E_RNA) where: Base-Base interactions energy: -184.716 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.639 local terms energy: -81.965112 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -318.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.489750 (E_RNA) where: Base-Base interactions energy: -226.730 where: short stacking energy: -84.375 Base-Backbone interact. energy: 0.371 local terms energy: -104.130508 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 11.933 (S_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: 423 Temperature: 1.157143 Total energy: -246.341410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.341410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284566 (E_RNA) where: Base-Base interactions energy: -174.953 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.429 local terms energy: -81.903146 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -218.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.191362 (E_RNA) where: Base-Base interactions energy: -143.670 where: short stacking energy: -64.095 Base-Backbone interact. energy: -0.616 local terms energy: -80.905239 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -208.071419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.071419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.142011 (E_RNA) where: Base-Base interactions energy: -140.323 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.208 local terms energy: -71.611450 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -192.435559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.435559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.009946 (E_RNA) where: Base-Base interactions energy: -136.663 where: short stacking energy: -54.140 Base-Backbone interact. energy: -0.623 local terms energy: -71.723232 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 16.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -319.211036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.211036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.899605 (E_RNA) where: Base-Base interactions energy: -228.304 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.492 local terms energy: -101.103866 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 10.689 (S_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: 424 Temperature: 0.964286 Total energy: -285.984962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.984962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.818126 (E_RNA) where: Base-Base interactions energy: -205.270 where: short stacking energy: -80.795 Base-Backbone interact. energy: -1.286 local terms energy: -88.262811 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 8.833 (S_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: 424 Temperature: 1.028571 Total energy: -309.249312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.249312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.540422 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -82.388 Base-Backbone interact. energy: -0.858 local terms energy: -96.903796 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -270.267151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.267151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.608316 (E_RNA) where: Base-Base interactions energy: -189.990 where: short stacking energy: -73.369 Base-Backbone interact. energy: -0.231 local terms energy: -86.386712 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -264.242355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.242355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.224635 (E_RNA) where: Base-Base interactions energy: -187.239 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.209 local terms energy: -85.776414 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 8.982 (S_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: 424 Temperature: 1.221429 Total energy: -248.770488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.770488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.244477 (E_RNA) where: Base-Base interactions energy: -172.088 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.163 local terms energy: -84.993364 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -240.662621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.662621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.276664 (E_RNA) where: Base-Base interactions energy: -169.597 where: short stacking energy: -75.775 Base-Backbone interact. energy: -0.556 local terms energy: -71.124302 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -18.681 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -198.651419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.651419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.035873 (E_RNA) where: Base-Base interactions energy: -141.178 where: short stacking energy: -56.577 Base-Backbone interact. energy: 0.706 local terms energy: -67.563904 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -335.048375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.048375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.537507 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -92.370 Base-Backbone interact. energy: -1.061 local terms energy: -104.344805 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 7.489 (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: 6 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -295.635396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540937 (E_RNA) where: Base-Base interactions energy: -210.651 where: short stacking energy: -76.029 Base-Backbone interact. energy: -0.878 local terms energy: -91.012170 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 6.906 (S_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: 425 Temperature: 1.028571 Total energy: -276.890849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.890849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.024717 (E_RNA) where: Base-Base interactions energy: -196.740 where: short stacking energy: -71.747 Base-Backbone interact. energy: -0.351 local terms energy: -89.934091 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -279.670456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.670456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.582411 (E_RNA) where: Base-Base interactions energy: -204.021 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.199 local terms energy: -83.362200 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 7.912 (S_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: 425 Temperature: 1.157143 Total energy: -252.415117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.415117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.214949 (E_RNA) where: Base-Base interactions energy: -169.832 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.468 local terms energy: -86.915144 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -234.666606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.666606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.915224 (E_RNA) where: Base-Base interactions energy: -157.526 where: short stacking energy: -60.349 Base-Backbone interact. energy: -0.280 local terms energy: -86.108852 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -227.788065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.788065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.854965 (E_RNA) where: Base-Base interactions energy: -158.926 where: short stacking energy: -63.253 Base-Backbone interact. energy: 2.524 local terms energy: -75.453604 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -185.527063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.527063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.315614 (E_RNA) where: Base-Base interactions energy: -137.223 where: short stacking energy: -51.888 Base-Backbone interact. energy: -0.099 local terms energy: -60.993032 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -318.119533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.119533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.054446 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -92.687 Base-Backbone interact. energy: -0.898 local terms energy: -103.400585 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 7.935 (S_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: 426 Temperature: 0.964286 Total energy: -311.436155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.436155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.636604 (E_RNA) where: Base-Base interactions energy: -225.803 where: short stacking energy: -80.388 Base-Backbone interact. energy: -0.376 local terms energy: -94.457885 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -273.288636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.288636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.855673 (E_RNA) where: Base-Base interactions energy: -192.518 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.343 local terms energy: -89.995257 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -265.708434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.708434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802259 (E_RNA) where: Base-Base interactions energy: -181.687 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.301 local terms energy: -91.814494 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 8.094 (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: 5 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -259.295841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.295841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.531793 (E_RNA) where: Base-Base interactions energy: -184.274 where: short stacking energy: -79.407 Base-Backbone interact. energy: -0.360 local terms energy: -79.897595 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -232.002895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.002895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.755025 (E_RNA) where: Base-Base interactions energy: -155.646 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.872 local terms energy: -82.236353 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -234.505128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.451416 (E_RNA) where: Base-Base interactions energy: -168.464 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.589 local terms energy: -78.398289 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 12.946 (S_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: 426 Temperature: 1.350000 Total energy: -204.529904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.529904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.506512 (E_RNA) where: Base-Base interactions energy: -138.086 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.728 local terms energy: -77.692440 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 11.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -319.402482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.402482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.552177 (E_RNA) where: Base-Base interactions energy: -226.255 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.779 local terms energy: -98.517834 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 6.150 (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: 4 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -277.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.583993 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -76.846 Base-Backbone interact. energy: 0.066 local terms energy: -86.968910 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -308.813295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.813295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.407012 (E_RNA) where: Base-Base interactions energy: -220.457 where: short stacking energy: -85.819 Base-Backbone interact. energy: 2.512 local terms energy: -98.462295 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 7.594 (S_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: 427 Temperature: 1.092857 Total energy: -268.883757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.883757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.566548 (E_RNA) where: Base-Base interactions energy: -200.268 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.343 local terms energy: -73.955874 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -259.302608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.302608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.842778 (E_RNA) where: Base-Base interactions energy: -185.944 where: short stacking energy: -78.428 Base-Backbone interact. energy: -0.220 local terms energy: -83.679642 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -258.492736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.492736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.426529 (E_RNA) where: Base-Base interactions energy: -188.295 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.600 local terms energy: -76.531543 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -228.742178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.742178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.756673 (E_RNA) where: Base-Base interactions energy: -156.558 where: short stacking energy: -64.617 Base-Backbone interact. energy: -1.094 local terms energy: -84.104706 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 13.014 (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: 427 Temperature: 1.350000 Total energy: -209.827106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.827106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.263642 (E_RNA) where: Base-Base interactions energy: -153.706 where: short stacking energy: -61.306 Base-Backbone interact. energy: -0.356 local terms energy: -72.200817 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 16.437 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -317.090713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.090713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.270065 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.546 local terms energy: -99.565229 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 9.179 (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: 428 Temperature: 0.964286 Total energy: -282.788083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.788083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.247825 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.498 local terms energy: -80.125943 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -313.032578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.032578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.717942 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.794 local terms energy: -91.503072 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -250.878479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.878479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.873052 (E_RNA) where: Base-Base interactions energy: -178.169 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.103 local terms energy: -77.601754 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 4.995 (S_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: 428 Temperature: 1.157143 Total energy: -255.788585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.788585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.313963 (E_RNA) where: Base-Base interactions energy: -186.267 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.450 local terms energy: -77.596796 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 8.525 (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: 2 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -253.076978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.076978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.902337 (E_RNA) where: Base-Base interactions energy: -187.001 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.206 local terms energy: -76.695212 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -221.124623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.124623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.823686 (E_RNA) where: Base-Base interactions energy: -157.709 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.131 local terms energy: -72.983983 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 9.699 (S_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: 428 Temperature: 1.350000 Total energy: -207.499138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.499138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.147963 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -62.616 Base-Backbone interact. energy: 0.098 local terms energy: -55.892037 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 8.649 (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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -319.180516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.180516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.942385 (E_RNA) where: Base-Base interactions energy: -229.937 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.757 local terms energy: -97.248316 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 8.762 (S_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: 429 Temperature: 0.964286 Total energy: -310.863398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.863398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.085577 (E_RNA) where: Base-Base interactions energy: -220.684 where: short stacking energy: -75.112 Base-Backbone interact. energy: -0.264 local terms energy: -97.136990 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 7.222 (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: 4 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -275.905207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.905207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.657783 (E_RNA) where: Base-Base interactions energy: -193.350 where: short stacking energy: -66.101 Base-Backbone interact. energy: -0.670 local terms energy: -90.637583 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 8.753 (S_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: 429 Temperature: 1.092857 Total energy: -270.845342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.845342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979128 (E_RNA) where: Base-Base interactions energy: -202.808 where: short stacking energy: -79.823 Base-Backbone interact. energy: -1.586 local terms energy: -75.585241 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 9.134 (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: 429 Temperature: 1.157143 Total energy: -252.420317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.420317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.838952 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -77.222 Base-Backbone interact. energy: -0.567 local terms energy: -81.109528 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 8.419 (S_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: 429 Temperature: 1.221429 Total energy: -264.265406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.265406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.471147 (E_RNA) where: Base-Base interactions energy: -185.065 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.681 local terms energy: -83.724669 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 5.206 (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: 429 Temperature: 1.285714 Total energy: -246.457644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.457644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.382970 (E_RNA) where: Base-Base interactions energy: -177.600 where: short stacking energy: -69.226 Base-Backbone interact. energy: -0.927 local terms energy: -78.855557 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -1.411 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -199.244644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.627362 (E_RNA) where: Base-Base interactions energy: -148.027 where: short stacking energy: -59.820 Base-Backbone interact. energy: -0.715 local terms energy: -55.884842 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 5.383 (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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -314.476345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.476345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.797321 (E_RNA) where: Base-Base interactions energy: -221.929 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.860 local terms energy: -101.008854 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -314.001165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.205982 (E_RNA) where: Base-Base interactions energy: -225.666 where: short stacking energy: -83.290 Base-Backbone interact. energy: 0.077 local terms energy: -95.616503 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -21.777 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -278.883887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.883887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.315925 (E_RNA) where: Base-Base interactions energy: -199.429 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.443 local terms energy: -89.443162 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -283.503292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.503292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.756878 (E_RNA) where: Base-Base interactions energy: -196.141 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.357 local terms energy: -97.258945 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 10.254 (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: 8 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -253.871676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.871676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.521381 (E_RNA) where: Base-Base interactions energy: -173.219 where: short stacking energy: -67.682 Base-Backbone interact. energy: -0.390 local terms energy: -86.912400 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 6.650 (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: 5 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -256.267362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.267362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.381712 (E_RNA) where: Base-Base interactions energy: -181.343 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.957 local terms energy: -81.082068 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -201.912557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.323691 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -62.021 Base-Backbone interact. energy: -0.452 local terms energy: -72.716544 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 16.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -216.453704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.453704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.430888 (E_RNA) where: Base-Base interactions energy: -153.540 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.251 local terms energy: -70.639679 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -327.410822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.088951 (E_RNA) where: Base-Base interactions energy: -228.904 where: short stacking energy: -82.754 Base-Backbone interact. energy: -0.702 local terms energy: -102.482998 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 4.678 (S_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: 0.964286 Total energy: -321.826145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.826145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.743342 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.028 local terms energy: -98.923758 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 6.917 (S_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: 431 Temperature: 1.028571 Total energy: -288.747405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.747405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.522301 (E_RNA) where: Base-Base interactions energy: -217.330 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.449 local terms energy: -82.743019 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 11.775 (S_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: 431 Temperature: 1.092857 Total energy: -266.940310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.940310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.369692 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.672 local terms energy: -84.836927 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 8.429 (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: 8 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -253.030404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.467274 (E_RNA) where: Base-Base interactions energy: -170.576 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.947 local terms energy: -86.944409 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 5.437 (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: 5 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -243.268659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.268659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.490281 (E_RNA) where: Base-Base interactions energy: -168.183 where: short stacking energy: -67.258 Base-Backbone interact. energy: 1.133 local terms energy: -86.440224 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -194.345948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.345948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.970813 (E_RNA) where: Base-Base interactions energy: -141.821 where: short stacking energy: -53.623 Base-Backbone interact. energy: 0.734 local terms energy: -63.882885 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 10.625 (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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -226.571995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.571995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.279118 (E_RNA) where: Base-Base interactions energy: -154.205 where: short stacking energy: -64.792 Base-Backbone interact. energy: -1.264 local terms energy: -79.809288 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -330.906636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.906636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.134895 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -82.682 Base-Backbone interact. energy: 1.229 local terms energy: -107.677122 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 8.228 (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: 7 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -312.000763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.000763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.715732 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.236 local terms energy: -85.137458 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 5.715 (S_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: 432 Temperature: 1.028571 Total energy: -304.189984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.189984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.711549 (E_RNA) where: Base-Base interactions energy: -217.112 where: short stacking energy: -83.812 Base-Backbone interact. energy: -0.544 local terms energy: -98.056071 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -275.712534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.712534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.203156 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -69.732 Base-Backbone interact. energy: -1.286 local terms energy: -80.314144 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -0.835 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 11.491 (S_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: 432 Temperature: 1.157143 Total energy: -254.110166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.110166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.742085 (E_RNA) where: Base-Base interactions energy: -170.040 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.965 local terms energy: -87.736728 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 4.632 (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: 8 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -240.751445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.751445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.133855 (E_RNA) where: Base-Base interactions energy: -170.386 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.354 local terms energy: -74.393509 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -199.620309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.620309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.132612 (E_RNA) where: Base-Base interactions energy: -139.997 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.410 local terms energy: -67.725428 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 8.512 (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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -212.895146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.895146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.124763 (E_RNA) where: Base-Base interactions energy: -140.386 where: short stacking energy: -56.908 Base-Backbone interact. energy: 1.026 local terms energy: -80.764820 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -328.770193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.770193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874913 (E_RNA) where: Base-Base interactions energy: -231.725 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.588 local terms energy: -105.561743 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 9.105 (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: 433 Temperature: 0.964286 Total energy: -319.303925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.303925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254887 (E_RNA) where: Base-Base interactions energy: -217.422 where: short stacking energy: -95.161 Base-Backbone interact. energy: 0.377 local terms energy: -109.210693 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -274.034099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.034099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.836537 (E_RNA) where: Base-Base interactions energy: -204.075 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.511 local terms energy: -83.250598 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 13.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -273.493214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.493214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.641351 (E_RNA) where: Base-Base interactions energy: -200.342 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.234 local terms energy: -82.065443 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -245.634927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.634927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.895128 (E_RNA) where: Base-Base interactions energy: -178.115 where: short stacking energy: -65.334 Base-Backbone interact. energy: 0.678 local terms energy: -74.458011 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 6.260 (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: 8 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -252.545744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.545744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.372906 (E_RNA) where: Base-Base interactions energy: -180.741 where: short stacking energy: -75.499 Base-Backbone interact. energy: -0.510 local terms energy: -79.121504 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -189.787968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.787968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.988367 (E_RNA) where: Base-Base interactions energy: -128.454 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.472 local terms energy: -65.062312 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 4.200 (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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -225.920030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.920030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.158645 (E_RNA) where: Base-Base interactions energy: -158.801 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.771 local terms energy: -73.586266 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 7.239 (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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -328.263110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.457862 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -94.988 Base-Backbone interact. energy: 0.472 local terms energy: -112.033617 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 6.195 (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: 6 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -322.685894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.685894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.547844 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -85.247 Base-Backbone interact. energy: -1.077 local terms energy: -100.529582 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -262.478793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.478793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.862967 (E_RNA) where: Base-Base interactions energy: -202.367 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.934 local terms energy: -66.562758 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -5.726 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -275.775037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.775037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.284524 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -77.921 Base-Backbone interact. energy: -0.424 local terms energy: -84.960866 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -254.772243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.772243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766888 (E_RNA) where: Base-Base interactions energy: -183.001 where: short stacking energy: -71.709 Base-Backbone interact. energy: -0.544 local terms energy: -78.221893 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 6.995 (S_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: 434 Temperature: 1.221429 Total energy: -241.730675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.730675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.827175 (E_RNA) where: Base-Base interactions energy: -182.367 where: short stacking energy: -72.888 Base-Backbone interact. energy: -0.005 local terms energy: -66.454982 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -229.216598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.216598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.158775 (E_RNA) where: Base-Base interactions energy: -152.659 where: short stacking energy: -64.193 Base-Backbone interact. energy: 0.251 local terms energy: -86.749960 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 9.942 (S_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: 434 Temperature: 1.350000 Total energy: -189.612231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.612231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.265608 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -49.872 Base-Backbone interact. energy: -1.335 local terms energy: -64.787906 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 12.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -321.294876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.294876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555227 (E_RNA) where: Base-Base interactions energy: -227.922 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.567 local terms energy: -99.066743 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -317.675060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.675060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.296216 (E_RNA) where: Base-Base interactions energy: -235.039 where: short stacking energy: -81.864 Base-Backbone interact. energy: -1.157 local terms energy: -92.099877 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -265.052182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.052182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.830532 (E_RNA) where: Base-Base interactions energy: -194.558 where: short stacking energy: -75.563 Base-Backbone interact. energy: -0.210 local terms energy: -78.062997 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 7.778 (S_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: 1.092857 Total energy: -264.946454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.946454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.958782 (E_RNA) where: Base-Base interactions energy: -177.499 where: short stacking energy: -74.987 Base-Backbone interact. energy: -0.786 local terms energy: -91.673110 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -261.667907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.667907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.313282 (E_RNA) where: Base-Base interactions energy: -191.629 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.870 local terms energy: -77.814218 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 8.645 (S_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: 435 Temperature: 1.221429 Total energy: -201.698715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.698715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.748609 (E_RNA) where: Base-Base interactions energy: -134.697 where: short stacking energy: -51.534 Base-Backbone interact. energy: -1.072 local terms energy: -71.979857 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -243.796033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.381843 (E_RNA) where: Base-Base interactions energy: -168.962 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.126 local terms energy: -85.293930 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 10.586 (S_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: 435 Temperature: 1.350000 Total energy: -169.505090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.505090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.985598 (E_RNA) where: Base-Base interactions energy: -114.883 where: short stacking energy: -43.524 Base-Backbone interact. energy: 1.147 local terms energy: -66.249087 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 10.481 (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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -324.414206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.711301 (E_RNA) where: Base-Base interactions energy: -233.434 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.618 local terms energy: -100.660119 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -313.323067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.323067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.693062 (E_RNA) where: Base-Base interactions energy: -221.106 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.544 local terms energy: -98.043111 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -292.934374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.934374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670498 (E_RNA) where: Base-Base interactions energy: -207.115 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.650 local terms energy: -90.905614 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 5.736 (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: 4 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -266.533581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.533581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.341867 (E_RNA) where: Base-Base interactions energy: -188.084 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.709 local terms energy: -85.549513 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 7.808 (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: 1 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -248.582883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.582883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.215990 (E_RNA) where: Base-Base interactions energy: -177.712 where: short stacking energy: -70.947 Base-Backbone interact. energy: -1.328 local terms energy: -80.175677 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 10.633 (S_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: 436 Temperature: 1.221429 Total energy: -211.062911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.979119 (E_RNA) where: Base-Base interactions energy: -148.022 where: short stacking energy: -54.126 Base-Backbone interact. energy: 0.725 local terms energy: -66.681949 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 2.916 (S_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: 436 Temperature: 1.285714 Total energy: -236.559615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.559615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.895905 (E_RNA) where: Base-Base interactions energy: -161.768 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.165 local terms energy: -79.963640 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -165.142091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.142091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.325157 (E_RNA) where: Base-Base interactions energy: -119.746 where: short stacking energy: -42.637 Base-Backbone interact. energy: 2.041 local terms energy: -59.619811 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 12.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -326.545586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.545586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.243222 (E_RNA) where: Base-Base interactions energy: -238.880 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.520 local terms energy: -96.842816 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 9.698 (S_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: 437 Temperature: 0.964286 Total energy: -306.957188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.957188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.783295 (E_RNA) where: Base-Base interactions energy: -207.153 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.420 local terms energy: -106.209432 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 6.826 (S_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: 437 Temperature: 1.028571 Total energy: -289.102476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.102476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.402916 (E_RNA) where: Base-Base interactions energy: -202.482 where: short stacking energy: -76.193 Base-Backbone interact. energy: -0.798 local terms energy: -92.123860 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -268.912576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.912576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.341955 (E_RNA) where: Base-Base interactions energy: -192.221 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.374 local terms energy: -84.746881 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 8.429 (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: 1 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -254.804546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.804546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.050269 (E_RNA) where: Base-Base interactions energy: -187.346 where: short stacking energy: -63.014 Base-Backbone interact. energy: -0.456 local terms energy: -77.248973 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -237.698175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.698175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.812094 (E_RNA) where: Base-Base interactions energy: -172.691 where: short stacking energy: -73.162 Base-Backbone interact. energy: 0.349 local terms energy: -72.470554 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 7.114 (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: 2 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -198.968819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.968819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.419795 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -54.296 Base-Backbone interact. energy: -0.713 local terms energy: -68.178912 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -174.597826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.597826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.796769 (E_RNA) where: Base-Base interactions energy: -119.093 where: short stacking energy: -53.425 Base-Backbone interact. energy: 0.475 local terms energy: -67.178291 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -315.776461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791704 (E_RNA) where: Base-Base interactions energy: -231.988 where: short stacking energy: -87.892 Base-Backbone interact. energy: -1.242 local terms energy: -90.562364 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -308.210145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.210145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778539 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -96.074 Base-Backbone interact. energy: 0.356 local terms energy: -95.189071 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -292.355453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.355453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.992023 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.554 local terms energy: -81.715618 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -1.319 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -264.663884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.663884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.866492 (E_RNA) where: Base-Base interactions energy: -179.061 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.788 local terms energy: -94.017442 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -258.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.172220 (E_RNA) where: Base-Base interactions energy: -180.283 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.014 local terms energy: -87.875134 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -244.043959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.504713 (E_RNA) where: Base-Base interactions energy: -168.782 where: short stacking energy: -67.294 Base-Backbone interact. energy: -0.167 local terms energy: -83.555427 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -211.732293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.458677 (E_RNA) where: Base-Base interactions energy: -142.193 where: short stacking energy: -49.658 Base-Backbone interact. energy: -0.861 local terms energy: -77.403872 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -149.160057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.160057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.949774 (E_RNA) where: Base-Base interactions energy: -101.335 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.775 local terms energy: -53.839311 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 6.790 (S_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: 439 Temperature: 0.900000 Total energy: -326.253165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.157800 (E_RNA) where: Base-Base interactions energy: -230.195 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.968 local terms energy: -102.995432 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -307.769187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.769187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.627225 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -86.493 Base-Backbone interact. energy: -1.440 local terms energy: -92.061321 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 6.858 (S_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: 439 Temperature: 1.028571 Total energy: -301.413589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.413589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.221265 (E_RNA) where: Base-Base interactions energy: -214.555 where: short stacking energy: -92.956 Base-Backbone interact. energy: 1.579 local terms energy: -95.244609 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -267.535644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.535644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.121393 (E_RNA) where: Base-Base interactions energy: -186.624 where: short stacking energy: -81.557 Base-Backbone interact. energy: -0.278 local terms energy: -88.219299 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -267.562393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.562393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.340496 (E_RNA) where: Base-Base interactions energy: -201.646 where: short stacking energy: -86.548 Base-Backbone interact. energy: -0.821 local terms energy: -73.873569 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -214.859872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.859872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.523781 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -51.304 Base-Backbone interact. energy: 0.895 local terms energy: -79.705417 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 7.664 (S_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: 439 Temperature: 1.285714 Total energy: -235.215690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.215690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.066562 (E_RNA) where: Base-Base interactions energy: -159.938 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.757 local terms energy: -81.370824 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -172.552357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.552357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.958915 (E_RNA) where: Base-Base interactions energy: -113.547 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.141 local terms energy: -69.270100 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -4.113 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -327.851292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.851292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.007109 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.649 local terms energy: -97.234823 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -306.295888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.295888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.006424 (E_RNA) where: Base-Base interactions energy: -226.064 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.718 local terms energy: -86.224682 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 6.711 (S_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: 440 Temperature: 1.028571 Total energy: -310.110432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.110432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.847084 (E_RNA) where: Base-Base interactions energy: -220.580 where: short stacking energy: -92.760 Base-Backbone interact. energy: -1.299 local terms energy: -94.967352 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -279.951556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.951556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.039547 (E_RNA) where: Base-Base interactions energy: -188.771 where: short stacking energy: -73.420 Base-Backbone interact. energy: -0.612 local terms energy: -98.655839 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 8.088 (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: 440 Temperature: 1.157143 Total energy: -257.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.550634 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.432 local terms energy: -74.545825 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 7.266 (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: 2 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -208.131738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.131738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.986423 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -59.372 Base-Backbone interact. energy: -1.415 local terms energy: -70.158212 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 11.855 (S_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: 1.285714 Total energy: -248.024794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.024794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.440153 (E_RNA) where: Base-Base interactions energy: -176.330 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.696 local terms energy: -77.413971 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 6.415 (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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -172.663818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.663818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.104309 (E_RNA) where: Base-Base interactions energy: -110.286 where: short stacking energy: -45.915 Base-Backbone interact. energy: 0.029 local terms energy: -72.848023 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -320.272990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.272990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.114667 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -86.331 Base-Backbone interact. energy: -0.556 local terms energy: -92.854507 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 7.842 (S_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: 441 Temperature: 0.964286 Total energy: -310.532934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.532934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.647343 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.204 local terms energy: -98.180400 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 7.114 (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: 441 Temperature: 1.028571 Total energy: -309.926788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.926788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.054764 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -95.762 Base-Backbone interact. energy: 0.042 local terms energy: -90.742870 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 9.128 (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: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -268.547145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.547145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.590397 (E_RNA) where: Base-Base interactions energy: -187.633 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.471 local terms energy: -89.486791 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 9.043 (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: 4 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -270.037425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.037425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.615783 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.214 local terms energy: -86.430439 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 9.578 (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: 1 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -240.507409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.507409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.589325 (E_RNA) where: Base-Base interactions energy: -169.656 where: short stacking energy: -58.146 Base-Backbone interact. energy: 0.353 local terms energy: -80.285439 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -234.016499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.016499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.738866 (E_RNA) where: Base-Base interactions energy: -171.328 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.683 local terms energy: -78.728412 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 16.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -171.015569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.015569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.924214 (E_RNA) where: Base-Base interactions energy: -113.013 where: short stacking energy: -54.773 Base-Backbone interact. energy: -1.126 local terms energy: -71.784312 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 14.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -325.376626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.376626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.989280 (E_RNA) where: Base-Base interactions energy: -232.402 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.877 local terms energy: -98.710499 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 6.613 (S_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: 442 Temperature: 0.964286 Total energy: -312.639386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.639386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.048965 (E_RNA) where: Base-Base interactions energy: -226.972 where: short stacking energy: -94.446 Base-Backbone interact. energy: 1.429 local terms energy: -94.506050 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -314.841664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.841664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.164988 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.414 local terms energy: -96.906493 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 10.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -261.031309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.031309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.701369 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.789 local terms energy: -93.089564 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -265.206875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.206875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.983554 (E_RNA) where: Base-Base interactions energy: -189.945 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.228 local terms energy: -87.810105 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 12.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -240.011043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.011043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.106953 (E_RNA) where: Base-Base interactions energy: -162.147 where: short stacking energy: -59.070 Base-Backbone interact. energy: 0.204 local terms energy: -88.163725 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -250.164043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.164043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.678416 (E_RNA) where: Base-Base interactions energy: -177.344 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.783 local terms energy: -81.551662 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -166.568733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.568733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.195417 (E_RNA) where: Base-Base interactions energy: -103.084 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.172 local terms energy: -79.939334 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -322.806453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.806453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.183287 (E_RNA) where: Base-Base interactions energy: -228.935 where: short stacking energy: -78.469 Base-Backbone interact. energy: -1.117 local terms energy: -100.131301 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -321.498335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.498335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.161198 (E_RNA) where: Base-Base interactions energy: -230.561 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.563 local terms energy: -99.037715 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -301.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.036512 (E_RNA) where: Base-Base interactions energy: -208.808 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.238 local terms energy: -97.991122 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -270.992117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.992117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.170118 (E_RNA) where: Base-Base interactions energy: -182.156 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.945 local terms energy: -94.069896 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 6.178 (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: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -261.279093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.279093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.793273 (E_RNA) where: Base-Base interactions energy: -187.651 where: short stacking energy: -77.335 Base-Backbone interact. energy: -1.654 local terms energy: -80.488856 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 8.514 (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: 2 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -258.719265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.719265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.321936 (E_RNA) where: Base-Base interactions energy: -180.005 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.188 local terms energy: -88.129558 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -241.661839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.661839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.186511 (E_RNA) where: Base-Base interactions energy: -166.276 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.624 local terms energy: -85.287125 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 10.525 (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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -155.418219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.418219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.902233 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.099 local terms energy: -69.291766 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 10.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -313.217844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.217844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.038510 (E_RNA) where: Base-Base interactions energy: -225.785 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.145 local terms energy: -99.108649 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 11.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -314.860832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.860832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083392 (E_RNA) where: Base-Base interactions energy: -220.077 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.592 local terms energy: -102.414895 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -305.605714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.605714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.563227 (E_RNA) where: Base-Base interactions energy: -215.392 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.701 local terms energy: -95.469690 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 5.958 (S_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: 1.092857 Total energy: -273.527964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.527964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.316078 (E_RNA) where: Base-Base interactions energy: -207.443 where: short stacking energy: -85.887 Base-Backbone interact. energy: -0.712 local terms energy: -70.161049 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -254.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.879024 (E_RNA) where: Base-Base interactions energy: -187.200 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.358 local terms energy: -77.320957 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 10.845 (S_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: 444 Temperature: 1.221429 Total energy: -241.931271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.931271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.202099 (E_RNA) where: Base-Base interactions energy: -168.718 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.590 local terms energy: -81.893283 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 9.271 (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: 1 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -217.462424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.462424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.673047 (E_RNA) where: Base-Base interactions energy: -146.193 where: short stacking energy: -61.836 Base-Backbone interact. energy: -1.087 local terms energy: -81.393305 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 11.211 (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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -173.909297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.909297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.987624 (E_RNA) where: Base-Base interactions energy: -113.985 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.291 local terms energy: -68.711684 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -330.717163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.717163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.808979 (E_RNA) where: Base-Base interactions energy: -236.790 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.010 local terms energy: -105.008507 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 11.092 (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: 7 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -297.988669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.988669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.550812 (E_RNA) where: Base-Base interactions energy: -205.949 where: short stacking energy: -83.935 Base-Backbone interact. energy: -1.264 local terms energy: -98.337439 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -300.962009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.962009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.602327 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -84.140 Base-Backbone interact. energy: -0.379 local terms energy: -91.074670 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -277.466561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.466561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.668118 (E_RNA) where: Base-Base interactions energy: -194.603 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.077 local terms energy: -86.987881 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 4.202 (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: 4 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -272.446272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.446272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.452593 (E_RNA) where: Base-Base interactions energy: -203.055 where: short stacking energy: -76.943 Base-Backbone interact. energy: -0.591 local terms energy: -81.806803 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -215.063989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.063989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.613576 (E_RNA) where: Base-Base interactions energy: -144.847 where: short stacking energy: -59.879 Base-Backbone interact. energy: -0.827 local terms energy: -79.940271 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -223.992273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.992273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108389 (E_RNA) where: Base-Base interactions energy: -145.408 where: short stacking energy: -61.407 Base-Backbone interact. energy: 0.079 local terms energy: -91.779911 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -182.088700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.088700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.725520 (E_RNA) where: Base-Base interactions energy: -139.396 where: short stacking energy: -69.719 Base-Backbone interact. energy: 0.428 local terms energy: -53.758033 where: bonds (distance) C4'-P energy: -4.211 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -332.087242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.087242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.391932 (E_RNA) where: Base-Base interactions energy: -239.195 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.169 local terms energy: -102.027440 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -303.162283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.162283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.787034 (E_RNA) where: Base-Base interactions energy: -215.648 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.959 local terms energy: -94.180509 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 7.625 (S_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: 446 Temperature: 1.028571 Total energy: -308.861241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.861241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.250530 (E_RNA) where: Base-Base interactions energy: -217.779 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.270 local terms energy: -97.201771 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -282.078402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.078402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.450190 (E_RNA) where: Base-Base interactions energy: -200.422 where: short stacking energy: -85.452 Base-Backbone interact. energy: 1.103 local terms energy: -88.131781 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -262.662184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.662184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.783222 (E_RNA) where: Base-Base interactions energy: -195.084 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.321 local terms energy: -80.377938 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 13.121 (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: 446 Temperature: 1.221429 Total energy: -234.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.880619 (E_RNA) where: Base-Base interactions energy: -163.276 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.866 local terms energy: -77.739175 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -236.230938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.230938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.048683 (E_RNA) where: Base-Base interactions energy: -167.218 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.180 local terms energy: -78.650189 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 9.818 (S_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: 446 Temperature: 1.350000 Total energy: -181.632133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.632133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.499211 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -62.653 Base-Backbone interact. energy: -0.043 local terms energy: -65.118567 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -336.065679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.065679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.166845 (E_RNA) where: Base-Base interactions energy: -244.720 where: short stacking energy: -87.798 Base-Backbone interact. energy: -1.032 local terms energy: -100.414873 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -310.708569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.708569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.490599 (E_RNA) where: Base-Base interactions energy: -219.848 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.179 local terms energy: -99.464178 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 8.782 (S_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: 1.028571 Total energy: -310.198543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.198543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.242277 (E_RNA) where: Base-Base interactions energy: -215.413 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.602 local terms energy: -101.227587 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 7.044 (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: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -284.754592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.754592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.322446 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -87.557 Base-Backbone interact. energy: 1.169 local terms energy: -91.724123 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -258.467456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.467456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.947663 (E_RNA) where: Base-Base interactions energy: -186.598 where: short stacking energy: -72.462 Base-Backbone interact. energy: -1.373 local terms energy: -78.976936 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 8.480 (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: 1 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -235.654130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.654130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.412589 (E_RNA) where: Base-Base interactions energy: -165.749 where: short stacking energy: -66.550 Base-Backbone interact. energy: 3.358 local terms energy: -79.021639 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -220.304762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.304762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.058702 (E_RNA) where: Base-Base interactions energy: -157.544 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.122 local terms energy: -78.392773 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 15.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -190.422657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.422657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.572747 (E_RNA) where: Base-Base interactions energy: -127.850 where: short stacking energy: -59.286 Base-Backbone interact. energy: 2.631 local terms energy: -74.354557 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 9.150 (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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -329.201694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.201694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.445466 (E_RNA) where: Base-Base interactions energy: -242.750 where: short stacking energy: -91.855 Base-Backbone interact. energy: -1.423 local terms energy: -99.272077 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 14.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -313.183758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.183758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.571186 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.950 local terms energy: -94.734053 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -303.756072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.756072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.594377 (E_RNA) where: Base-Base interactions energy: -224.021 where: short stacking energy: -87.197 Base-Backbone interact. energy: -0.431 local terms energy: -88.142269 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -262.830862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.830862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.738915 (E_RNA) where: Base-Base interactions energy: -182.792 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.342 local terms energy: -85.604847 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -258.709861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.709861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.624009 (E_RNA) where: Base-Base interactions energy: -182.594 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.169 local terms energy: -84.861538 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 8.914 (S_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: 1.221429 Total energy: -228.989907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.989907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.958528 (E_RNA) where: Base-Base interactions energy: -164.722 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.359 local terms energy: -70.878072 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 6.969 (S_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: 448 Temperature: 1.285714 Total energy: -206.588969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.588969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.162016 (E_RNA) where: Base-Base interactions energy: -135.999 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.353 local terms energy: -82.810019 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 12.573 (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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -216.182157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.182157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038040 (E_RNA) where: Base-Base interactions energy: -157.226 where: short stacking energy: -54.554 Base-Backbone interact. energy: -0.823 local terms energy: -68.989758 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 10.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -321.790486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.790486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.874440 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -88.869 Base-Backbone interact. energy: 0.439 local terms energy: -97.146650 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 13.084 (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: 449 Temperature: 0.964286 Total energy: -314.110106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.110106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.393086 (E_RNA) where: Base-Base interactions energy: -229.218 where: short stacking energy: -93.823 Base-Backbone interact. energy: -0.325 local terms energy: -94.849549 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -298.832018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.832018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.366610 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.614 local terms energy: -91.325912 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 8.535 (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: 4 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -269.752627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.752627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.644595 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -67.514 Base-Backbone interact. energy: -0.828 local terms energy: -84.332032 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -263.080602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.080602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.698879 (E_RNA) where: Base-Base interactions energy: -179.373 where: short stacking energy: -75.964 Base-Backbone interact. energy: -1.169 local terms energy: -87.157253 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -246.370956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.370956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.390305 (E_RNA) where: Base-Base interactions energy: -177.265 where: short stacking energy: -70.627 Base-Backbone interact. energy: -0.714 local terms energy: -78.411782 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -195.119826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.119826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.733327 (E_RNA) where: Base-Base interactions energy: -135.355 where: short stacking energy: -59.266 Base-Backbone interact. energy: 0.579 local terms energy: -71.957306 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 11.614 (S_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: 449 Temperature: 1.350000 Total energy: -201.126766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.688749 (E_RNA) where: Base-Base interactions energy: -130.167 where: short stacking energy: -56.816 Base-Backbone interact. energy: 0.136 local terms energy: -80.657824 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -328.292602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.292602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.222317 (E_RNA) where: Base-Base interactions energy: -237.614 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.895 local terms energy: -104.713134 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 14.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -306.187848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.187848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.789280 (E_RNA) where: Base-Base interactions energy: -217.260 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.722 local terms energy: -98.806908 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -303.753646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.753646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.326174 (E_RNA) where: Base-Base interactions energy: -218.189 where: short stacking energy: -92.486 Base-Backbone interact. energy: -2.389 local terms energy: -89.748003 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -275.281158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.281158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.104355 (E_RNA) where: Base-Base interactions energy: -190.186 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.511 local terms energy: -91.407649 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 6.823 (S_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: 450 Temperature: 1.157143 Total energy: -251.614288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.614288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.547006 (E_RNA) where: Base-Base interactions energy: -185.609 where: short stacking energy: -68.379 Base-Backbone interact. energy: -1.800 local terms energy: -75.138003 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 10.933 (S_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: 450 Temperature: 1.221429 Total energy: -235.462121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.822576 (E_RNA) where: Base-Base interactions energy: -170.476 where: short stacking energy: -74.732 Base-Backbone interact. energy: 0.485 local terms energy: -70.831035 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -241.004165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.004165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.503343 (E_RNA) where: Base-Base interactions energy: -178.249 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.311 local terms energy: -71.943172 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 9.499 (S_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: 1.350000 Total energy: -203.094679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.094679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.411594 (E_RNA) where: Base-Base interactions energy: -134.580 where: short stacking energy: -56.467 Base-Backbone interact. energy: -1.012 local terms energy: -77.819366 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -315.270625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.270625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941115 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.648 local terms energy: -98.054519 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -315.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.952012 (E_RNA) where: Base-Base interactions energy: -239.923 where: short stacking energy: -91.121 Base-Backbone interact. energy: -1.218 local terms energy: -86.810596 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 11.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -302.920846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.920846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.571330 (E_RNA) where: Base-Base interactions energy: -215.332 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.634 local terms energy: -93.605112 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 6.650 (S_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: 451 Temperature: 1.092857 Total energy: -259.020771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.020771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.101730 (E_RNA) where: Base-Base interactions energy: -178.836 where: short stacking energy: -65.230 Base-Backbone interact. energy: 0.052 local terms energy: -86.317482 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 6.081 (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: 3 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -246.990405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.990405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.573311 (E_RNA) where: Base-Base interactions energy: -178.583 where: short stacking energy: -75.075 Base-Backbone interact. energy: 0.111 local terms energy: -79.101406 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -236.226591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.226591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.869582 (E_RNA) where: Base-Base interactions energy: -162.650 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.531 local terms energy: -86.688763 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -239.779422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.779422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.828058 (E_RNA) where: Base-Base interactions energy: -170.386 where: short stacking energy: -72.671 Base-Backbone interact. energy: -0.356 local terms energy: -75.086065 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -205.455754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.455754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.224703 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -65.174 Base-Backbone interact. energy: -1.381 local terms energy: -64.774183 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -332.755241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.755241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.821570 (E_RNA) where: Base-Base interactions energy: -238.809 where: short stacking energy: -97.380 Base-Backbone interact. energy: -0.339 local terms energy: -102.673717 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 9.066 (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: 452 Temperature: 0.964286 Total energy: -307.968226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.968226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.323347 (E_RNA) where: Base-Base interactions energy: -222.334 where: short stacking energy: -85.717 Base-Backbone interact. energy: 0.495 local terms energy: -97.484514 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 11.355 (S_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: 452 Temperature: 1.028571 Total energy: -273.018106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131568 (E_RNA) where: Base-Base interactions energy: -180.604 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.881 local terms energy: -98.645661 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -288.387770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.387770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.411641 (E_RNA) where: Base-Base interactions energy: -211.170 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.453 local terms energy: -83.789168 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -267.033485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.033485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.074180 (E_RNA) where: Base-Base interactions energy: -193.054 where: short stacking energy: -74.947 Base-Backbone interact. energy: 0.662 local terms energy: -84.681716 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 10.041 (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: 3 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -234.671968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.671968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717321 (E_RNA) where: Base-Base interactions energy: -163.978 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.197 local terms energy: -75.542652 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 5.045 (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: 5 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -235.819591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.819591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.531079 (E_RNA) where: Base-Base interactions energy: -163.761 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.263 local terms energy: -75.507864 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -195.452432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.278167 (E_RNA) where: Base-Base interactions energy: -134.388 where: short stacking energy: -47.640 Base-Backbone interact. energy: -1.000 local terms energy: -66.890000 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 6.826 (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: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -325.831568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.831568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.600163 (E_RNA) where: Base-Base interactions energy: -239.821 where: short stacking energy: -87.401 Base-Backbone interact. energy: -0.389 local terms energy: -94.390889 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 8.769 (S_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: 453 Temperature: 0.964286 Total energy: -303.361003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.361003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.216507 (E_RNA) where: Base-Base interactions energy: -228.213 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.153 local terms energy: -86.850580 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -282.144771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.144771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.925101 (E_RNA) where: Base-Base interactions energy: -196.865 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.762 local terms energy: -90.297995 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -300.365334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.365334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.827091 (E_RNA) where: Base-Base interactions energy: -213.122 where: short stacking energy: -89.391 Base-Backbone interact. energy: -0.018 local terms energy: -93.687182 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -263.116509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.703347 (E_RNA) where: Base-Base interactions energy: -185.159 where: short stacking energy: -70.183 Base-Backbone interact. energy: 0.180 local terms energy: -86.724664 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -254.177855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.177855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.296280 (E_RNA) where: Base-Base interactions energy: -184.405 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.549 local terms energy: -78.342223 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -225.846068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.234572 (E_RNA) where: Base-Base interactions energy: -167.680 where: short stacking energy: -59.967 Base-Backbone interact. energy: 0.583 local terms energy: -66.138177 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -211.464224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.464224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.060095 (E_RNA) where: Base-Base interactions energy: -150.138 where: short stacking energy: -55.545 Base-Backbone interact. energy: -1.067 local terms energy: -65.855409 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 5.596 (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: 454 Temperature: 0.900000 Total energy: -332.092719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.092719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.855256 (E_RNA) where: Base-Base interactions energy: -245.906 where: short stacking energy: -88.216 Base-Backbone interact. energy: 2.605 local terms energy: -98.554468 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 9.763 (S_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: 454 Temperature: 0.964286 Total energy: -323.848906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.848906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.602263 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.517 local terms energy: -101.925072 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 12.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -303.762395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.762395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.547296 (E_RNA) where: Base-Base interactions energy: -201.848 where: short stacking energy: -87.097 Base-Backbone interact. energy: -0.945 local terms energy: -107.754163 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -266.520694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.520694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.511369 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.766 local terms energy: -86.696102 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 8.991 (S_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: 454 Temperature: 1.157143 Total energy: -257.415124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.415124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.952339 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -80.309 Base-Backbone interact. energy: -0.486 local terms energy: -83.631499 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 11.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -253.141683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.141683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.155026 (E_RNA) where: Base-Base interactions energy: -172.692 where: short stacking energy: -74.639 Base-Backbone interact. energy: 0.033 local terms energy: -87.495550 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 7.013 (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: 1 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -196.857687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.857687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.130579 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -64.880 Base-Backbone interact. energy: 2.986 local terms energy: -70.729799 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 10.273 (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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -209.749703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.749703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.594506 (E_RNA) where: Base-Base interactions energy: -138.316 where: short stacking energy: -65.586 Base-Backbone interact. energy: 0.550 local terms energy: -76.828902 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -332.426573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.426573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.342139 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -91.695 Base-Backbone interact. energy: -1.283 local terms energy: -101.334165 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 7.916 (S_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: 455 Temperature: 0.964286 Total energy: -319.477947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.477947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.569932 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.347 local terms energy: -99.562436 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 9.092 (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: 8 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -297.246601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.246601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.228766 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.657 local terms energy: -91.910222 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -271.236996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.236996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.762113 (E_RNA) where: Base-Base interactions energy: -182.269 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.468 local terms energy: -95.025305 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 6.525 (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: 3 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -248.709647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.709647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.869797 (E_RNA) where: Base-Base interactions energy: -174.572 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.461 local terms energy: -79.836192 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 6.160 (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: 2 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -259.034745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.034745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.036122 (E_RNA) where: Base-Base interactions energy: -189.336 where: short stacking energy: -66.562 Base-Backbone interact. energy: 0.250 local terms energy: -76.950540 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -201.610224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.610224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.430581 (E_RNA) where: Base-Base interactions energy: -139.286 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.652 local terms energy: -66.493266 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 4.820 (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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -202.523537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.523537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.983828 (E_RNA) where: Base-Base interactions energy: -139.316 where: short stacking energy: -50.088 Base-Backbone interact. energy: -0.691 local terms energy: -69.977648 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -322.144137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.144137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.734143 (E_RNA) where: Base-Base interactions energy: -239.011 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.510 local terms energy: -92.212879 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 9.590 (S_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: 456 Temperature: 0.964286 Total energy: -320.069330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.069330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464552 (E_RNA) where: Base-Base interactions energy: -233.558 where: short stacking energy: -89.912 Base-Backbone interact. energy: -1.727 local terms energy: -95.179226 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 10.395 (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: 4 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -275.248240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.248240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.036694 (E_RNA) where: Base-Base interactions energy: -192.188 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.452 local terms energy: -89.396128 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 6.788 (S_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: 456 Temperature: 1.092857 Total energy: -306.280750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.280750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.701532 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.634 local terms energy: -94.431298 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 7.421 (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: 2 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -260.376812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.376812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.714762 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.246 local terms energy: -83.008143 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 8.338 (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: 3 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -244.020015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.020015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.513505 (E_RNA) where: Base-Base interactions energy: -165.433 where: short stacking energy: -62.964 Base-Backbone interact. energy: -0.398 local terms energy: -85.682878 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 7.493 (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: 5 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -223.835854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.835854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.044559 (E_RNA) where: Base-Base interactions energy: -151.930 where: short stacking energy: -60.690 Base-Backbone interact. energy: -0.979 local terms energy: -77.136134 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 6.209 (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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -203.413554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.413554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.642339 (E_RNA) where: Base-Base interactions energy: -140.940 where: short stacking energy: -50.456 Base-Backbone interact. energy: -0.567 local terms energy: -68.135409 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -314.361059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.361059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.296396 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -87.296 Base-Backbone interact. energy: -1.396 local terms energy: -99.810966 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -285.346123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.346123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.843883 (E_RNA) where: Base-Base interactions energy: -199.489 where: short stacking energy: -83.135 Base-Backbone interact. energy: -0.530 local terms energy: -92.824930 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 7.498 (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: 6 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -325.971792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.971792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.764250 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.515 local terms energy: -102.482011 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -282.891256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.891256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.255041 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.721 local terms energy: -86.566972 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -288.554180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.554180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.834006 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -81.355 Base-Backbone interact. energy: 0.256 local terms energy: -92.194027 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 7.280 (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: 457 Temperature: 1.221429 Total energy: -239.332310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.332310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.059459 (E_RNA) where: Base-Base interactions energy: -165.782 where: short stacking energy: -60.937 Base-Backbone interact. energy: 0.850 local terms energy: -81.127400 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -231.637047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.637047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.060579 (E_RNA) where: Base-Base interactions energy: -166.561 where: short stacking energy: -69.865 Base-Backbone interact. energy: -1.488 local terms energy: -72.010879 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -226.894162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.894162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.649992 (E_RNA) where: Base-Base interactions energy: -157.488 where: short stacking energy: -57.451 Base-Backbone interact. energy: -0.466 local terms energy: -74.695972 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -320.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.285766 (E_RNA) where: Base-Base interactions energy: -235.190 where: short stacking energy: -85.700 Base-Backbone interact. energy: -1.168 local terms energy: -92.927451 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -282.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.322544 (E_RNA) where: Base-Base interactions energy: -197.020 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.273 local terms energy: -94.029652 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 8.328 (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: 2 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -278.384489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.384489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.630015 (E_RNA) where: Base-Base interactions energy: -193.990 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.770 local terms energy: -91.869635 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -300.571053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.571053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.424294 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.427 local terms energy: -87.655281 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 12.853 (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: 5 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -263.131972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.131972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644751 (E_RNA) where: Base-Base interactions energy: -182.210 where: short stacking energy: -75.213 Base-Backbone interact. energy: 0.573 local terms energy: -87.007624 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -271.438763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.438763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.538113 (E_RNA) where: Base-Base interactions energy: -201.443 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.231 local terms energy: -75.864564 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -212.880261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.880261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.325557 (E_RNA) where: Base-Base interactions energy: -153.120 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.654 local terms energy: -73.551827 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -206.846807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.846807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.807855 (E_RNA) where: Base-Base interactions energy: -150.158 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.567 local terms energy: -61.082114 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -313.189605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.189605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.180608 (E_RNA) where: Base-Base interactions energy: -217.468 where: short stacking energy: -102.513 Base-Backbone interact. energy: -0.890 local terms energy: -102.822793 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 7.991 (S_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: 459 Temperature: 0.964286 Total energy: -273.844537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.896245 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -68.519 Base-Backbone interact. energy: -1.089 local terms energy: -80.044670 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -287.771096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.771096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427454 (E_RNA) where: Base-Base interactions energy: -207.770 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.390 local terms energy: -88.267777 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -266.409097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.409097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.384104 (E_RNA) where: Base-Base interactions energy: -183.577 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.366 local terms energy: -89.441118 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 6.975 (S_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: 1.157143 Total energy: -304.391336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.391336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.216436 (E_RNA) where: Base-Base interactions energy: -228.488 where: short stacking energy: -95.483 Base-Backbone interact. energy: -1.394 local terms energy: -85.334934 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -242.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.650933 (E_RNA) where: Base-Base interactions energy: -186.063 where: short stacking energy: -73.468 Base-Backbone interact. energy: -1.308 local terms energy: -60.279469 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 5.125 (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: 459 Temperature: 1.285714 Total energy: -213.321031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.321031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.080054 (E_RNA) where: Base-Base interactions energy: -161.268 where: short stacking energy: -51.788 Base-Backbone interact. energy: -1.101 local terms energy: -59.710695 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 8.759 (S_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: 459 Temperature: 1.350000 Total energy: -209.732142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.732142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.251552 (E_RNA) where: Base-Base interactions energy: -158.930 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.636 local terms energy: -57.685469 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 7.519 (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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -323.876189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.876189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.843120 (E_RNA) where: Base-Base interactions energy: -222.359 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.806 local terms energy: -107.677789 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 6.967 (S_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: 460 Temperature: 0.964286 Total energy: -283.441802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.441802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.841223 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.890 local terms energy: -87.484445 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -283.587173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.976731 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.978 local terms energy: -87.285228 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -273.379728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.379728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.575048 (E_RNA) where: Base-Base interactions energy: -190.882 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.443 local terms energy: -89.249325 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 7.195 (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: 6 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -294.935008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.935008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.948065 (E_RNA) where: Base-Base interactions energy: -230.902 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.623 local terms energy: -74.422282 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -1.045 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -250.093103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.093103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.953185 (E_RNA) where: Base-Base interactions energy: -172.135 where: short stacking energy: -73.614 Base-Backbone interact. energy: -0.352 local terms energy: -87.466271 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -222.983419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.983419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.201111 (E_RNA) where: Base-Base interactions energy: -161.278 where: short stacking energy: -51.735 Base-Backbone interact. energy: -1.546 local terms energy: -69.377266 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -198.310058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.310058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.177713 (E_RNA) where: Base-Base interactions energy: -127.185 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.796 local terms energy: -76.197171 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 5.868 (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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -321.917564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.917564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.588227 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.525 local terms energy: -96.148378 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 7.671 (S_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: 461 Temperature: 0.964286 Total energy: -266.990114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.990114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.568402 (E_RNA) where: Base-Base interactions energy: -179.010 where: short stacking energy: -80.624 Base-Backbone interact. energy: 0.690 local terms energy: -93.247966 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 4.578 (S_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: 461 Temperature: 1.028571 Total energy: -284.261392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.750032 (E_RNA) where: Base-Base interactions energy: -199.905 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.430 local terms energy: -93.415648 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -291.298654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.298654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666261 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.192 local terms energy: -83.147070 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 12.368 (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: 4 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -278.733357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.733357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563943 (E_RNA) where: Base-Base interactions energy: -200.879 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.615 local terms energy: -85.069901 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -222.837492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.837492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.119560 (E_RNA) where: Base-Base interactions energy: -157.432 where: short stacking energy: -60.591 Base-Backbone interact. energy: 1.174 local terms energy: -76.861291 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -252.362836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.362836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.816141 (E_RNA) where: Base-Base interactions energy: -185.360 where: short stacking energy: -75.325 Base-Backbone interact. energy: 1.110 local terms energy: -76.565953 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 8.453 (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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -196.761165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.761165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.240154 (E_RNA) where: Base-Base interactions energy: -137.222 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.521 local terms energy: -66.496610 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -318.521388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.521388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.643882 (E_RNA) where: Base-Base interactions energy: -230.618 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.560 local terms energy: -95.466365 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -287.080911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.080911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.494408 (E_RNA) where: Base-Base interactions energy: -201.327 where: short stacking energy: -85.569 Base-Backbone interact. energy: -0.347 local terms energy: -90.820786 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -291.609650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.609650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.221854 (E_RNA) where: Base-Base interactions energy: -217.056 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.531 local terms energy: -81.635537 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -278.926279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.926279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.870156 (E_RNA) where: Base-Base interactions energy: -201.116 where: short stacking energy: -84.177 Base-Backbone interact. energy: -0.313 local terms energy: -88.440765 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 10.944 (S_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: 462 Temperature: 1.157143 Total energy: -225.251029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.251029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.929889 (E_RNA) where: Base-Base interactions energy: -164.273 where: short stacking energy: -71.170 Base-Backbone interact. energy: 2.177 local terms energy: -71.833942 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -248.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.388365 (E_RNA) where: Base-Base interactions energy: -161.964 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.488 local terms energy: -92.936017 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -246.819410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.819410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.767671 (E_RNA) where: Base-Base interactions energy: -179.866 where: short stacking energy: -77.123 Base-Backbone interact. energy: -1.143 local terms energy: -74.759428 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 8.948 (S_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: 462 Temperature: 1.350000 Total energy: -216.001363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.001363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.249008 (E_RNA) where: Base-Base interactions energy: -153.354 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.405 local terms energy: -69.489477 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 7.248 (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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -320.890492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.803344 (E_RNA) where: Base-Base interactions energy: -219.855 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.209 local terms energy: -109.738729 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 8.913 (S_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: 0.964286 Total energy: -301.579813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.579813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.781904 (E_RNA) where: Base-Base interactions energy: -223.713 where: short stacking energy: -76.863 Base-Backbone interact. energy: -0.451 local terms energy: -88.618303 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -271.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004742 (E_RNA) where: Base-Base interactions energy: -178.810 where: short stacking energy: -77.601 Base-Backbone interact. energy: 0.370 local terms energy: -98.564756 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 5.397 (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: 2 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -270.309413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.309413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.610886 (E_RNA) where: Base-Base interactions energy: -186.633 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.727 local terms energy: -90.251623 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 7.301 (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: 3 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -245.499076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.499076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.650805 (E_RNA) where: Base-Base interactions energy: -173.637 where: short stacking energy: -64.603 Base-Backbone interact. energy: -1.437 local terms energy: -79.576475 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -258.206342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.206342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.319668 (E_RNA) where: Base-Base interactions energy: -191.816 where: short stacking energy: -77.091 Base-Backbone interact. energy: 1.426 local terms energy: -77.929695 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -241.329392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.329392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.313247 (E_RNA) where: Base-Base interactions energy: -164.785 where: short stacking energy: -66.880 Base-Backbone interact. energy: -2.389 local terms energy: -83.139169 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -216.464135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.464135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873906 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.288 local terms energy: -67.096081 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -3.236 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 7.410 (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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -323.995440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.995440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.227094 (E_RNA) where: Base-Base interactions energy: -226.207 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.622 local terms energy: -106.398780 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -290.983120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.983120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.317643 (E_RNA) where: Base-Base interactions energy: -214.626 where: short stacking energy: -75.330 Base-Backbone interact. energy: -2.048 local terms energy: -80.642760 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 6.335 (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: 5 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -277.623558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.311759 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.350 local terms energy: -87.484681 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 4.688 (S_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: 464 Temperature: 1.092857 Total energy: -274.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.213982 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.521 local terms energy: -84.935622 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 8.992 (S_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: 464 Temperature: 1.157143 Total energy: -262.260023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.260023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.709863 (E_RNA) where: Base-Base interactions energy: -186.332 where: short stacking energy: -75.359 Base-Backbone interact. energy: 0.024 local terms energy: -83.401713 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 7.450 (S_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: 464 Temperature: 1.221429 Total energy: -210.685981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.685981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.380318 (E_RNA) where: Base-Base interactions energy: -140.336 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.378 local terms energy: -78.666578 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -252.961728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.961728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.917598 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.541 local terms energy: -87.683508 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -207.768168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.768168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.958504 (E_RNA) where: Base-Base interactions energy: -129.920 where: short stacking energy: -48.819 Base-Backbone interact. energy: -0.975 local terms energy: -85.062751 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 8.190 (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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -334.481012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.595743 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -98.217 Base-Backbone interact. energy: -0.361 local terms energy: -105.932657 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -274.534403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.427361 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -89.720 Base-Backbone interact. energy: 1.588 local terms energy: -89.240883 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 4.893 (S_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: 1.028571 Total energy: -282.900412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.900412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.463024 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -82.352 Base-Backbone interact. energy: -1.839 local terms energy: -86.749894 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 7.563 (S_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: 465 Temperature: 1.092857 Total energy: -279.829248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.373026 (E_RNA) where: Base-Base interactions energy: -197.051 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.646 local terms energy: -89.676792 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -272.599126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.599126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.470373 (E_RNA) where: Base-Base interactions energy: -194.181 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.412 local terms energy: -86.877476 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -251.382864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.382864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.862941 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -65.729 Base-Backbone interact. energy: -0.753 local terms energy: -90.881503 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 8.480 (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: 3 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -188.075702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.075702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.951231 (E_RNA) where: Base-Base interactions energy: -127.475 where: short stacking energy: -42.500 Base-Backbone interact. energy: -1.164 local terms energy: -68.312169 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 8.876 (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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -208.472356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.472356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.231408 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -57.648 Base-Backbone interact. energy: 0.058 local terms energy: -72.508430 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -327.233297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.403041 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.653 local terms energy: -104.144865 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -274.316617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.316617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.988690 (E_RNA) where: Base-Base interactions energy: -184.567 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.587 local terms energy: -94.834570 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -279.644448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.644448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.117008 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.357 local terms energy: -82.013751 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -289.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.119090 (E_RNA) where: Base-Base interactions energy: -213.564 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.759 local terms energy: -82.795882 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -273.373271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.373271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.664445 (E_RNA) where: Base-Base interactions energy: -192.572 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.533 local terms energy: -86.558697 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 6.291 (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: 4 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -247.927318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.927318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.379358 (E_RNA) where: Base-Base interactions energy: -183.524 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.522 local terms energy: -78.333642 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 14.452 (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: 1 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -208.028185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.028185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.721725 (E_RNA) where: Base-Base interactions energy: -144.290 where: short stacking energy: -59.735 Base-Backbone interact. energy: -0.365 local terms energy: -73.066807 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 9.694 (S_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: 1.350000 Total energy: -197.647798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.647798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.876845 (E_RNA) where: Base-Base interactions energy: -137.818 where: short stacking energy: -59.188 Base-Backbone interact. energy: 2.288 local terms energy: -74.346922 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -312.411677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.411677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.531439 (E_RNA) where: Base-Base interactions energy: -229.498 where: short stacking energy: -98.153 Base-Backbone interact. energy: -0.399 local terms energy: -88.633970 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -297.007815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.007815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.300964 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -82.426 Base-Backbone interact. energy: -0.627 local terms energy: -96.984612 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -264.802646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.802646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.825083 (E_RNA) where: Base-Base interactions energy: -185.838 where: short stacking energy: -75.548 Base-Backbone interact. energy: 2.578 local terms energy: -86.564628 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 5.022 (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: 8 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -279.102510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.102510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.412199 (E_RNA) where: Base-Base interactions energy: -197.692 where: short stacking energy: -85.953 Base-Backbone interact. energy: -0.374 local terms energy: -87.346800 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -284.476266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.476266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.583488 (E_RNA) where: Base-Base interactions energy: -208.136 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.676 local terms energy: -82.771118 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -240.703502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.703502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.344114 (E_RNA) where: Base-Base interactions energy: -176.895 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.286 local terms energy: -78.163323 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 14.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -216.837136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.837136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022021 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.251 local terms energy: -72.248953 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -195.869759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.869759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.594949 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.238 local terms energy: -69.279052 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 6.725 (S_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: 468 Temperature: 0.900000 Total energy: -312.259932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.259932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.052703 (E_RNA) where: Base-Base interactions energy: -219.036 where: short stacking energy: -85.262 Base-Backbone interact. energy: -1.972 local terms energy: -99.044945 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 7.793 (S_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: 0.964286 Total energy: -325.360941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.360941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.933559 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.088 local terms energy: -109.228263 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 5.573 (S_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: 468 Temperature: 1.028571 Total energy: -283.231014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.231014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.081975 (E_RNA) where: Base-Base interactions energy: -195.403 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.004 local terms energy: -93.675334 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 5.851 (S_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: 468 Temperature: 1.092857 Total energy: -255.363098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.898848 (E_RNA) where: Base-Base interactions energy: -177.091 where: short stacking energy: -79.402 Base-Backbone interact. energy: 0.257 local terms energy: -85.064882 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -257.418614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.418614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888648 (E_RNA) where: Base-Base interactions energy: -197.770 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.533 local terms energy: -67.586087 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -231.818075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.818075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.867140 (E_RNA) where: Base-Base interactions energy: -161.623 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.598 local terms energy: -87.646488 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 18.049 (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: 3 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -188.937947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.937947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.032674 (E_RNA) where: Base-Base interactions energy: -135.021 where: short stacking energy: -46.081 Base-Backbone interact. energy: 0.047 local terms energy: -61.058672 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -220.130300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.130300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.320503 (E_RNA) where: Base-Base interactions energy: -164.097 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.493 local terms energy: -64.730217 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 9.190 (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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -301.832465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.832465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.141490 (E_RNA) where: Base-Base interactions energy: -218.546 where: short stacking energy: -85.830 Base-Backbone interact. energy: -1.084 local terms energy: -88.510764 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -328.119291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.119291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.351085 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.053 local terms energy: -97.449714 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -276.035798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.035798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.175976 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.591 local terms energy: -76.197114 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -256.438629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.438629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.882377 (E_RNA) where: Base-Base interactions energy: -185.302 where: short stacking energy: -74.945 Base-Backbone interact. energy: -0.403 local terms energy: -77.177895 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 6.444 (S_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: 469 Temperature: 1.157143 Total energy: -249.762416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.762416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.785200 (E_RNA) where: Base-Base interactions energy: -172.457 where: short stacking energy: -72.236 Base-Backbone interact. energy: 0.745 local terms energy: -84.072844 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 6.023 (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: 4 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -238.697958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.697958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.303491 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -68.953 Base-Backbone interact. energy: 0.149 local terms energy: -81.982272 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -192.116020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.116020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.426465 (E_RNA) where: Base-Base interactions energy: -148.173 where: short stacking energy: -49.239 Base-Backbone interact. energy: 0.988 local terms energy: -51.241915 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -188.497165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.497165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.521941 (E_RNA) where: Base-Base interactions energy: -134.996 where: short stacking energy: -53.324 Base-Backbone interact. energy: -0.377 local terms energy: -64.149312 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -335.900027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.900027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.188303 (E_RNA) where: Base-Base interactions energy: -239.236 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.748 local terms energy: -103.204119 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -291.580078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.580078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.995972 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.353 local terms energy: -81.769134 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -255.667987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.667987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.783179 (E_RNA) where: Base-Base interactions energy: -176.655 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.702 local terms energy: -83.425981 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -281.104372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.104372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.598604 (E_RNA) where: Base-Base interactions energy: -199.237 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.825 local terms energy: -85.536222 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -16.386 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -258.401861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.401861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.363263 (E_RNA) where: Base-Base interactions energy: -178.603 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.373 local terms energy: -92.386944 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 12.961 (S_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: 470 Temperature: 1.221429 Total energy: -251.075560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.075560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.795864 (E_RNA) where: Base-Base interactions energy: -172.467 where: short stacking energy: -71.886 Base-Backbone interact. energy: -1.018 local terms energy: -82.310617 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 4.720 (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: 1 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -220.062998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.062998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.155526 (E_RNA) where: Base-Base interactions energy: -160.421 where: short stacking energy: -57.243 Base-Backbone interact. energy: 1.415 local terms energy: -69.149978 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 8.093 (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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -180.805438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.805438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.471216 (E_RNA) where: Base-Base interactions energy: -123.127 where: short stacking energy: -42.544 Base-Backbone interact. energy: 0.463 local terms energy: -66.806639 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -329.318287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.318287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.409742 (E_RNA) where: Base-Base interactions energy: -237.408 where: short stacking energy: -98.077 Base-Backbone interact. energy: 2.231 local terms energy: -101.232994 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 7.091 (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: 2 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -286.050572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.050572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.990511 (E_RNA) where: Base-Base interactions energy: -213.310 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.483 local terms energy: -81.197989 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -255.588358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.588358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.261261 (E_RNA) where: Base-Base interactions energy: -176.711 where: short stacking energy: -67.982 Base-Backbone interact. energy: -0.557 local terms energy: -86.993862 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -305.468236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.468236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.770377 (E_RNA) where: Base-Base interactions energy: -217.036 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.378 local terms energy: -96.356407 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -261.581321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.581321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.721053 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -78.166 Base-Backbone interact. energy: 0.019 local terms energy: -84.998553 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 17.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -207.545377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.545377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.652492 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -57.261 Base-Backbone interact. energy: 1.337 local terms energy: -77.328792 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 13.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -253.007848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.007848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.016344 (E_RNA) where: Base-Base interactions energy: -167.419 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.604 local terms energy: -89.993079 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -170.504454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.504454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.572690 (E_RNA) where: Base-Base interactions energy: -130.558 where: short stacking energy: -43.918 Base-Backbone interact. energy: -0.429 local terms energy: -52.585052 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -342.068889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.120626 (E_RNA) where: Base-Base interactions energy: -243.177 where: short stacking energy: -92.844 Base-Backbone interact. energy: 2.211 local terms energy: -109.154815 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -299.262973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.262973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.837673 (E_RNA) where: Base-Base interactions energy: -212.350 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.373 local terms energy: -97.114457 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 10.575 (S_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: 472 Temperature: 1.028571 Total energy: -314.010824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.010824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.878720 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -85.794 Base-Backbone interact. energy: 2.578 local terms energy: -102.163383 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -264.526622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.526622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.144626 (E_RNA) where: Base-Base interactions energy: -176.498 where: short stacking energy: -71.545 Base-Backbone interact. energy: 1.214 local terms energy: -96.860718 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -254.079771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.079771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.434746 (E_RNA) where: Base-Base interactions energy: -176.116 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.368 local terms energy: -87.950225 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -214.073881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.073881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.621365 (E_RNA) where: Base-Base interactions energy: -149.451 where: short stacking energy: -57.970 Base-Backbone interact. energy: -0.512 local terms energy: -68.657661 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -256.194596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.194596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.886999 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -70.493 Base-Backbone interact. energy: -0.312 local terms energy: -79.049118 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -177.294409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.294409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.673213 (E_RNA) where: Base-Base interactions energy: -143.411 where: short stacking energy: -52.261 Base-Backbone interact. energy: -0.731 local terms energy: -46.530332 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 13.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -339.276439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.276439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.375925 (E_RNA) where: Base-Base interactions energy: -241.740 where: short stacking energy: -95.363 Base-Backbone interact. energy: 0.169 local terms energy: -104.804129 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 7.099 (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: 8 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -315.608684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.608684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.389113 (E_RNA) where: Base-Base interactions energy: -228.521 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.140 local terms energy: -94.728134 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 7.780 (S_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: 1.028571 Total energy: -293.871247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.871247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.546079 (E_RNA) where: Base-Base interactions energy: -207.923 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.266 local terms energy: -96.356517 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -257.549506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.549506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.772696 (E_RNA) where: Base-Base interactions energy: -184.513 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.338 local terms energy: -83.921923 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 11.223 (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: 473 Temperature: 1.157143 Total energy: -258.592820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.592820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.129570 (E_RNA) where: Base-Base interactions energy: -175.994 where: short stacking energy: -71.499 Base-Backbone interact. energy: -0.362 local terms energy: -89.773839 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -245.081236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.081236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.288795 (E_RNA) where: Base-Base interactions energy: -171.331 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.746 local terms energy: -81.212211 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -197.251353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.755521 (E_RNA) where: Base-Base interactions energy: -143.573 where: short stacking energy: -52.504 Base-Backbone interact. energy: 0.675 local terms energy: -61.857449 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -149.709362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.709362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.130724 (E_RNA) where: Base-Base interactions energy: -102.676 where: short stacking energy: -40.512 Base-Backbone interact. energy: 1.927 local terms energy: -61.380900 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 12.421 (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: 474 Temperature: 0.900000 Total energy: -329.930990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.930990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.653275 (E_RNA) where: Base-Base interactions energy: -238.570 where: short stacking energy: -99.792 Base-Backbone interact. energy: -0.685 local terms energy: -98.398703 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 7.722 (S_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: 0.964286 Total energy: -324.738141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.738141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.195813 (E_RNA) where: Base-Base interactions energy: -228.200 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.228 local terms energy: -102.766882 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 6.458 (S_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: 1.028571 Total energy: -272.020464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.020464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.233834 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.372 local terms energy: -76.564593 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -258.472124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.472124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.222382 (E_RNA) where: Base-Base interactions energy: -184.262 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.287 local terms energy: -84.672899 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 10.750 (S_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: 474 Temperature: 1.157143 Total energy: -252.136159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.136159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.401469 (E_RNA) where: Base-Base interactions energy: -177.522 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.483 local terms energy: -81.397125 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -272.198776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.198776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.102566 (E_RNA) where: Base-Base interactions energy: -185.096 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.539 local terms energy: -93.467821 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -188.637620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.637620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.565857 (E_RNA) where: Base-Base interactions energy: -121.106 where: short stacking energy: -45.574 Base-Backbone interact. energy: -0.284 local terms energy: -77.176378 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 9.928 (S_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: 474 Temperature: 1.350000 Total energy: -195.139600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.139600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.876615 (E_RNA) where: Base-Base interactions energy: -132.508 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.372 local terms energy: -74.996275 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 12.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -322.389525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.389525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.208531 (E_RNA) where: Base-Base interactions energy: -235.018 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.463 local terms energy: -94.728035 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 7.819 (S_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: 0.964286 Total energy: -297.492345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.492345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.753106 (E_RNA) where: Base-Base interactions energy: -215.012 where: short stacking energy: -80.283 Base-Backbone interact. energy: -0.532 local terms energy: -86.209866 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 4.261 (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: 2 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -279.292374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.292374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.262953 (E_RNA) where: Base-Base interactions energy: -198.141 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.589 local terms energy: -89.533052 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 8.971 (S_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: 475 Temperature: 1.092857 Total energy: -250.593327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.593327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.042709 (E_RNA) where: Base-Base interactions energy: -179.761 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.812 local terms energy: -77.469081 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 7.449 (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: 4 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -241.507308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.612926 (E_RNA) where: Base-Base interactions energy: -174.695 where: short stacking energy: -63.431 Base-Backbone interact. energy: 1.030 local terms energy: -76.947384 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 9.106 (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: 5 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -247.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.941129 (E_RNA) where: Base-Base interactions energy: -175.382 where: short stacking energy: -73.178 Base-Backbone interact. energy: -0.104 local terms energy: -79.455108 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -193.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.808754 (E_RNA) where: Base-Base interactions energy: -124.377 where: short stacking energy: -47.984 Base-Backbone interact. energy: -1.126 local terms energy: -73.305268 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 5.713 (S_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: 475 Temperature: 1.350000 Total energy: -188.002411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.002411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.737854 (E_RNA) where: Base-Base interactions energy: -128.444 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.356 local terms energy: -64.937544 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -329.540691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.540691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.376788 (E_RNA) where: Base-Base interactions energy: -222.851 where: short stacking energy: -102.365 Base-Backbone interact. energy: -0.569 local terms energy: -112.956113 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 6.836 (S_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: 476 Temperature: 0.964286 Total energy: -313.112156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.112156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.946227 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -86.611 Base-Backbone interact. energy: -1.459 local terms energy: -98.175770 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 5.834 (S_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: 1.028571 Total energy: -288.391900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.391900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.996220 (E_RNA) where: Base-Base interactions energy: -204.744 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.595 local terms energy: -92.656992 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 9.604 (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: 6 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -246.852696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.852696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.546184 (E_RNA) where: Base-Base interactions energy: -172.211 where: short stacking energy: -70.760 Base-Backbone interact. energy: 1.838 local terms energy: -87.173298 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 10.693 (S_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: 476 Temperature: 1.157143 Total energy: -250.509111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.509111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.051719 (E_RNA) where: Base-Base interactions energy: -173.610 where: short stacking energy: -72.374 Base-Backbone interact. energy: -0.341 local terms energy: -84.101097 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -244.586287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.586287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.225553 (E_RNA) where: Base-Base interactions energy: -172.748 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.840 local terms energy: -77.637503 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -192.764242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.764242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.936895 (E_RNA) where: Base-Base interactions energy: -134.438 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.903 local terms energy: -66.595232 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 9.173 (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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -202.122351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.122351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.659342 (E_RNA) where: Base-Base interactions energy: -135.064 where: short stacking energy: -55.679 Base-Backbone interact. energy: -0.415 local terms energy: -78.179928 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 11.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -324.215031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.215031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.536168 (E_RNA) where: Base-Base interactions energy: -231.190 where: short stacking energy: -90.477 Base-Backbone interact. energy: 0.138 local terms energy: -101.483934 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -325.044726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.044726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.277206 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.643 local terms energy: -105.858484 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -292.566890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.566890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.182603 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -79.808 Base-Backbone interact. energy: -0.243 local terms energy: -102.037736 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 9.616 (S_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: 1.092857 Total energy: -257.159214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.159214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.614036 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.568 local terms energy: -77.924911 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -261.852371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.852371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.975814 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.161 local terms energy: -84.695193 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 9.123 (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: 5 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -251.693318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.693318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.873439 (E_RNA) where: Base-Base interactions energy: -167.085 where: short stacking energy: -60.434 Base-Backbone interact. energy: -0.917 local terms energy: -87.871478 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -195.285275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.285275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.023174 (E_RNA) where: Base-Base interactions energy: -136.185 where: short stacking energy: -49.844 Base-Backbone interact. energy: -0.784 local terms energy: -71.054464 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -195.568333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.568333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.989306 (E_RNA) where: Base-Base interactions energy: -146.554 where: short stacking energy: -47.247 Base-Backbone interact. energy: -0.673 local terms energy: -56.762368 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 8.421 (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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -332.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.823841 (E_RNA) where: Base-Base interactions energy: -238.061 where: short stacking energy: -91.424 Base-Backbone interact. energy: -1.262 local terms energy: -100.500818 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 7.249 (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: 7 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -319.402107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.402107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.936719 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -97.440 Base-Backbone interact. energy: -0.503 local terms energy: -99.205069 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 7.535 (S_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: 478 Temperature: 1.028571 Total energy: -278.779695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.779695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027775 (E_RNA) where: Base-Base interactions energy: -195.920 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.860 local terms energy: -91.248336 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -265.620881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.620881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.500853 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.953 local terms energy: -88.016881 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 12.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -263.511708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.511708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.908215 (E_RNA) where: Base-Base interactions energy: -193.965 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.763 local terms energy: -81.179761 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -239.084347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.084347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.464795 (E_RNA) where: Base-Base interactions energy: -166.567 where: short stacking energy: -68.064 Base-Backbone interact. energy: -1.011 local terms energy: -76.886732 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 5.380 (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: 1 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -203.608281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.608281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.869635 (E_RNA) where: Base-Base interactions energy: -140.026 where: short stacking energy: -53.346 Base-Backbone interact. energy: 1.210 local terms energy: -76.053282 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 11.261 (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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -195.513977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.513977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.044995 (E_RNA) where: Base-Base interactions energy: -148.388 where: short stacking energy: -54.823 Base-Backbone interact. energy: 0.207 local terms energy: -58.863437 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 11.531 (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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -328.857933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.285103 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.677 local terms energy: -100.987403 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -330.046182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.046182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.146983 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -94.399 Base-Backbone interact. energy: 0.129 local terms energy: -111.178521 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 9.101 (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: 2 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -273.805048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.805048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.395151 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -81.603 Base-Backbone interact. energy: -0.544 local terms energy: -75.658133 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 16.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -266.201007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.201007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238626 (E_RNA) where: Base-Base interactions energy: -189.718 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.862 local terms energy: -88.658007 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 13.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -235.536673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.536673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.093219 (E_RNA) where: Base-Base interactions energy: -175.588 where: short stacking energy: -63.767 Base-Backbone interact. energy: 2.509 local terms energy: -72.014448 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -211.700873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.700873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767753 (E_RNA) where: Base-Base interactions energy: -140.014 where: short stacking energy: -56.137 Base-Backbone interact. energy: -0.436 local terms energy: -78.317937 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -227.305872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.305872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.076502 (E_RNA) where: Base-Base interactions energy: -165.872 where: short stacking energy: -64.625 Base-Backbone interact. energy: 1.217 local terms energy: -68.421145 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 5.771 (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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -208.773512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.773512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.135674 (E_RNA) where: Base-Base interactions energy: -144.392 where: short stacking energy: -52.612 Base-Backbone interact. energy: -0.476 local terms energy: -73.268419 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -331.809239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.972260 (E_RNA) where: Base-Base interactions energy: -233.941 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.398 local terms energy: -105.633957 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 8.163 (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: 480 Temperature: 0.964286 Total energy: -328.218885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.218885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.635901 (E_RNA) where: Base-Base interactions energy: -239.938 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.457 local terms energy: -93.241238 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 5.417 (S_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: 480 Temperature: 1.028571 Total energy: -282.316095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.316095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.726577 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.262 local terms energy: -88.084320 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 8.410 (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: 6 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -264.485959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.485959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.781187 (E_RNA) where: Base-Base interactions energy: -181.419 where: short stacking energy: -71.663 Base-Backbone interact. energy: 1.406 local terms energy: -94.767904 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -248.077700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.077700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.356850 (E_RNA) where: Base-Base interactions energy: -176.911 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.078 local terms energy: -83.367342 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 12.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -215.609075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.609075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.094599 (E_RNA) where: Base-Base interactions energy: -137.253 where: short stacking energy: -57.489 Base-Backbone interact. energy: -1.523 local terms energy: -84.318854 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -207.597774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.597774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.996879 (E_RNA) where: Base-Base interactions energy: -143.587 where: short stacking energy: -57.219 Base-Backbone interact. energy: -0.382 local terms energy: -71.028196 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -234.487456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.487456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.163318 (E_RNA) where: Base-Base interactions energy: -164.457 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.156 local terms energy: -78.550788 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 8.676 (S_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: 481 Temperature: 0.900000 Total energy: -331.617143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.139743 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.122 local terms energy: -108.463164 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 8.523 (S_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: 481 Temperature: 0.964286 Total energy: -283.629307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.629307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.511433 (E_RNA) where: Base-Base interactions energy: -200.744 where: short stacking energy: -70.642 Base-Backbone interact. energy: -0.370 local terms energy: -90.397534 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 7.882 (S_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: 481 Temperature: 1.028571 Total energy: -311.610951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.610951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.775707 (E_RNA) where: Base-Base interactions energy: -218.727 where: short stacking energy: -90.838 Base-Backbone interact. energy: 0.372 local terms energy: -100.420530 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -266.320595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.320595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.501303 (E_RNA) where: Base-Base interactions energy: -183.465 where: short stacking energy: -75.707 Base-Backbone interact. energy: -0.459 local terms energy: -95.577282 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 13.181 (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: 6 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -255.053871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.053871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.920664 (E_RNA) where: Base-Base interactions energy: -188.841 where: short stacking energy: -71.838 Base-Backbone interact. energy: 1.171 local terms energy: -76.249806 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 8.867 (S_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: 481 Temperature: 1.221429 Total energy: -215.569936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.827017 (E_RNA) where: Base-Base interactions energy: -141.818 where: short stacking energy: -57.211 Base-Backbone interact. energy: -0.239 local terms energy: -78.769977 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -209.811007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.811007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.536740 (E_RNA) where: Base-Base interactions energy: -139.277 where: short stacking energy: -53.196 Base-Backbone interact. energy: 0.923 local terms energy: -81.183598 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -244.635739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.635739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.191188 (E_RNA) where: Base-Base interactions energy: -163.099 where: short stacking energy: -62.469 Base-Backbone interact. energy: -1.129 local terms energy: -85.962910 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 5.555 (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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -324.961830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.961830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.325056 (E_RNA) where: Base-Base interactions energy: -230.086 where: short stacking energy: -94.063 Base-Backbone interact. energy: 0.981 local terms energy: -103.220619 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 7.363 (S_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: 482 Temperature: 0.964286 Total energy: -287.624029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.624029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221612 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.225 local terms energy: -96.934164 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -310.358263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.358263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.993401 (E_RNA) where: Base-Base interactions energy: -226.790 where: short stacking energy: -86.281 Base-Backbone interact. energy: 0.528 local terms energy: -91.730670 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 7.635 (S_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: 482 Temperature: 1.092857 Total energy: -272.105876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.105876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.627613 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.402 local terms energy: -87.787640 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -252.350549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.350549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.656943 (E_RNA) where: Base-Base interactions energy: -179.295 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.521 local terms energy: -78.840353 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 6.306 (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: 3 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -195.307819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.307819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.707017 (E_RNA) where: Base-Base interactions energy: -137.129 where: short stacking energy: -48.652 Base-Backbone interact. energy: -1.271 local terms energy: -69.307454 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 12.399 (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: 482 Temperature: 1.285714 Total energy: -231.238465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.238465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.303910 (E_RNA) where: Base-Base interactions energy: -156.005 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.701 local terms energy: -83.598683 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -194.719240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.719240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.569876 (E_RNA) where: Base-Base interactions energy: -137.526 where: short stacking energy: -58.783 Base-Backbone interact. energy: -0.482 local terms energy: -62.561686 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -316.218753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.218753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.492431 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.515 local terms energy: -93.316507 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 6.274 (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: 8 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -319.164435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.164435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.716877 (E_RNA) where: Base-Base interactions energy: -225.481 where: short stacking energy: -95.387 Base-Backbone interact. energy: -0.454 local terms energy: -99.781640 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -293.936824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.936824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.887250 (E_RNA) where: Base-Base interactions energy: -202.373 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.229 local terms energy: -101.285612 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -275.045973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.045973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.108034 (E_RNA) where: Base-Base interactions energy: -194.179 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.164 local terms energy: -88.765240 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 8.062 (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: 483 Temperature: 1.157143 Total energy: -236.567172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.567172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.350885 (E_RNA) where: Base-Base interactions energy: -171.567 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.890 local terms energy: -76.894134 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -242.455088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.455088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.205625 (E_RNA) where: Base-Base interactions energy: -170.558 where: short stacking energy: -66.831 Base-Backbone interact. energy: 0.407 local terms energy: -78.054068 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 5.751 (S_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: 483 Temperature: 1.285714 Total energy: -181.557410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.557410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.081286 (E_RNA) where: Base-Base interactions energy: -119.048 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.265 local terms energy: -69.768304 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -195.047353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.047353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.253178 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -50.347 Base-Backbone interact. energy: -0.055 local terms energy: -74.753374 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 11.206 (S_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: -322.332019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.332019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.640372 (E_RNA) where: Base-Base interactions energy: -219.459 where: short stacking energy: -92.247 Base-Backbone interact. energy: -0.606 local terms energy: -109.575833 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 7.308 (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: 8 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -287.735107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.735107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.721808 (E_RNA) where: Base-Base interactions energy: -193.681 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.920 local terms energy: -99.120379 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 5.987 (S_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: 484 Temperature: 1.028571 Total energy: -286.700851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.700851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.195618 (E_RNA) where: Base-Base interactions energy: -208.214 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.301 local terms energy: -86.680837 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -270.680215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.680215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.831933 (E_RNA) where: Base-Base interactions energy: -183.943 where: short stacking energy: -79.041 Base-Backbone interact. energy: -0.398 local terms energy: -91.491212 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 5.152 (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: 5 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -247.782626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.782626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.724914 (E_RNA) where: Base-Base interactions energy: -171.920 where: short stacking energy: -73.726 Base-Backbone interact. energy: -1.211 local terms energy: -82.593891 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 7.942 (S_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: 484 Temperature: 1.221429 Total energy: -236.528516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.528516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.905054 (E_RNA) where: Base-Base interactions energy: -167.030 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.471 local terms energy: -77.404174 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -194.472657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.472657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.441951 (E_RNA) where: Base-Base interactions energy: -134.578 where: short stacking energy: -57.012 Base-Backbone interact. energy: -1.543 local terms energy: -64.320769 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 5.969 (S_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: 484 Temperature: 1.350000 Total energy: -156.522651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.522651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.195868 (E_RNA) where: Base-Base interactions energy: -121.092 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.272 local terms energy: -47.831475 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -1.158 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 12.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -327.841131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.238270 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.353 local terms energy: -105.664166 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -289.258325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.258325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.902797 (E_RNA) where: Base-Base interactions energy: -208.739 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.747 local terms energy: -88.416260 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -286.355850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.958204 (E_RNA) where: Base-Base interactions energy: -199.837 where: short stacking energy: -77.475 Base-Backbone interact. energy: -1.125 local terms energy: -89.995814 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -261.838188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.838188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.444676 (E_RNA) where: Base-Base interactions energy: -188.538 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.606 local terms energy: -82.300222 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -267.968525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.968525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.711737 (E_RNA) where: Base-Base interactions energy: -186.735 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.460 local terms energy: -89.517544 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 8.743 (S_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: 485 Temperature: 1.221429 Total energy: -228.578723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.578723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.958403 (E_RNA) where: Base-Base interactions energy: -162.226 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.497 local terms energy: -74.235603 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 8.380 (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: 1 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -212.142685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.142685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139213 (E_RNA) where: Base-Base interactions energy: -141.615 where: short stacking energy: -63.183 Base-Backbone interact. energy: -1.190 local terms energy: -80.334118 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 10.997 (S_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: 485 Temperature: 1.350000 Total energy: -159.315199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.315199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.290107 (E_RNA) where: Base-Base interactions energy: -122.349 where: short stacking energy: -44.916 Base-Backbone interact. energy: 3.376 local terms energy: -53.317757 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 12.975 (S_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: 486 Temperature: 0.900000 Total energy: -326.661255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.661255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.542258 (E_RNA) where: Base-Base interactions energy: -229.324 where: short stacking energy: -94.173 Base-Backbone interact. energy: -1.804 local terms energy: -100.414852 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 4.881 (S_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: 486 Temperature: 0.964286 Total energy: -296.106875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.106875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.933532 (E_RNA) where: Base-Base interactions energy: -210.929 where: short stacking energy: -83.507 Base-Backbone interact. energy: -0.874 local terms energy: -91.130990 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -297.510174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.510174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.679905 (E_RNA) where: Base-Base interactions energy: -205.895 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.490 local terms energy: -97.294207 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -256.733881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.733881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.390239 (E_RNA) where: Base-Base interactions energy: -188.450 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.247 local terms energy: -73.693005 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 5.656 (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: 486 Temperature: 1.157143 Total energy: -274.087649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.087649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.219908 (E_RNA) where: Base-Base interactions energy: -195.814 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.341 local terms energy: -86.065460 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 8.132 (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: 6 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -241.815558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.815558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.293487 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -73.377 Base-Backbone interact. energy: 1.940 local terms energy: -74.173524 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -201.828454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.828454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.923675 (E_RNA) where: Base-Base interactions energy: -132.793 where: short stacking energy: -55.560 Base-Backbone interact. energy: -0.311 local terms energy: -77.820022 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -165.183613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.183613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.025430 (E_RNA) where: Base-Base interactions energy: -116.614 where: short stacking energy: -44.559 Base-Backbone interact. energy: 1.596 local terms energy: -61.007747 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -305.971565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.971565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.517844 (E_RNA) where: Base-Base interactions energy: -211.321 where: short stacking energy: -89.137 Base-Backbone interact. energy: -1.019 local terms energy: -101.177651 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -289.930684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.930684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.983984 (E_RNA) where: Base-Base interactions energy: -200.891 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.061 local terms energy: -98.032485 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 9.053 (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: 2 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -299.688594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.688594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.490164 (E_RNA) where: Base-Base interactions energy: -218.815 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.529 local terms energy: -89.146058 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 8.802 (S_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: 487 Temperature: 1.092857 Total energy: -263.380424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.380424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.172054 (E_RNA) where: Base-Base interactions energy: -195.783 where: short stacking energy: -75.951 Base-Backbone interact. energy: -1.303 local terms energy: -73.086317 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -267.029950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.029950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.430498 (E_RNA) where: Base-Base interactions energy: -192.155 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.267 local terms energy: -83.008429 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 8.401 (S_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: 487 Temperature: 1.221429 Total energy: -241.394272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.394272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.312357 (E_RNA) where: Base-Base interactions energy: -179.879 where: short stacking energy: -70.990 Base-Backbone interact. energy: 0.237 local terms energy: -74.670226 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 12.918 (S_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: 487 Temperature: 1.285714 Total energy: -206.394790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.394790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.598531 (E_RNA) where: Base-Base interactions energy: -150.599 where: short stacking energy: -61.474 Base-Backbone interact. energy: -0.145 local terms energy: -62.854235 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -181.461248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.461248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.993612 (E_RNA) where: Base-Base interactions energy: -122.752 where: short stacking energy: -46.092 Base-Backbone interact. energy: 0.637 local terms energy: -67.877969 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -299.023723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.023723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.482174 (E_RNA) where: Base-Base interactions energy: -216.087 where: short stacking energy: -74.857 Base-Backbone interact. energy: -0.709 local terms energy: -92.685938 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -308.412968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.412968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.189281 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -91.365 Base-Backbone interact. energy: -1.110 local terms energy: -89.030080 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 6.776 (S_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: 488 Temperature: 1.028571 Total energy: -290.339361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.339361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.138967 (E_RNA) where: Base-Base interactions energy: -216.168 where: short stacking energy: -81.152 Base-Backbone interact. energy: 0.556 local terms energy: -84.527456 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 9.800 (S_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: 488 Temperature: 1.092857 Total energy: -262.721679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.721679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.818216 (E_RNA) where: Base-Base interactions energy: -194.075 where: short stacking energy: -77.847 Base-Backbone interact. energy: -1.035 local terms energy: -74.707953 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 7.097 (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: 4 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -277.400387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.400387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.463288 (E_RNA) where: Base-Base interactions energy: -189.336 where: short stacking energy: -73.929 Base-Backbone interact. energy: -0.300 local terms energy: -96.827938 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 9.063 (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: 6 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -235.693969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.693969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.403459 (E_RNA) where: Base-Base interactions energy: -175.086 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.274 local terms energy: -70.043968 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 9.709 (S_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: 488 Temperature: 1.285714 Total energy: -208.470373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.470373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.182249 (E_RNA) where: Base-Base interactions energy: -141.863 where: short stacking energy: -49.209 Base-Backbone interact. energy: 0.027 local terms energy: -74.346275 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -156.831137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.831137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.027821 (E_RNA) where: Base-Base interactions energy: -107.683 where: short stacking energy: -39.987 Base-Backbone interact. energy: -1.083 local terms energy: -54.262391 where: bonds (distance) C4'-P energy: -4.572 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 6.197 (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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -309.492533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.492533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.083724 (E_RNA) where: Base-Base interactions energy: -223.047 where: short stacking energy: -78.668 Base-Backbone interact. energy: 0.407 local terms energy: -95.443671 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 8.591 (S_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: 489 Temperature: 0.964286 Total energy: -311.023614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.023614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.015842 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -81.052 Base-Backbone interact. energy: -0.778 local terms energy: -99.169692 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 8.992 (S_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: 489 Temperature: 1.028571 Total energy: -284.123275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.123275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.932366 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.736 local terms energy: -84.159582 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 8.809 (S_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: 489 Temperature: 1.092857 Total energy: -250.616282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.616282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.735802 (E_RNA) where: Base-Base interactions energy: -174.532 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.967 local terms energy: -86.236882 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 11.120 (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: 5 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -249.172401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.172401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.596326 (E_RNA) where: Base-Base interactions energy: -179.138 where: short stacking energy: -74.321 Base-Backbone interact. energy: 0.178 local terms energy: -78.635868 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 8.424 (S_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: 489 Temperature: 1.221429 Total energy: -235.134562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.134562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.786025 (E_RNA) where: Base-Base interactions energy: -160.190 where: short stacking energy: -59.829 Base-Backbone interact. energy: 0.835 local terms energy: -85.431200 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -193.118353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.118353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.860880 (E_RNA) where: Base-Base interactions energy: -157.098 where: short stacking energy: -57.979 Base-Backbone interact. energy: 0.262 local terms energy: -48.024814 where: bonds (distance) C4'-P energy: -8.725 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: 3.237 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -156.067371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.067371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.647881 (E_RNA) where: Base-Base interactions energy: -103.446 where: short stacking energy: -35.359 Base-Backbone interact. energy: -0.766 local terms energy: -58.435773 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -319.400821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.400821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.016828 (E_RNA) where: Base-Base interactions energy: -223.442 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.368 local terms energy: -101.207002 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -297.188898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.188898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.174220 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.434 local terms energy: -105.554288 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -275.941341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.941341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.991644 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -76.005 Base-Backbone interact. energy: -0.703 local terms energy: -88.522207 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -255.782214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.782214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.621864 (E_RNA) where: Base-Base interactions energy: -177.501 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.074 local terms energy: -87.047061 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -246.518688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.518688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.320989 (E_RNA) where: Base-Base interactions energy: -169.429 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.506 local terms energy: -86.386051 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -254.066040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.066040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.336149 (E_RNA) where: Base-Base interactions energy: -175.363 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.243 local terms energy: -85.730218 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 7.270 (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: 3 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -166.826347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.826347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.451594 (E_RNA) where: Base-Base interactions energy: -105.997 where: short stacking energy: -48.447 Base-Backbone interact. energy: 0.194 local terms energy: -62.648033 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 1.625 (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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -200.450804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.450804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.837806 (E_RNA) where: Base-Base interactions energy: -146.652 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.425 local terms energy: -64.760312 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 11.387 (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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -316.428608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.428608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019069 (E_RNA) where: Base-Base interactions energy: -220.372 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.432 local terms energy: -101.214383 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -303.960124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.960124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454862 (E_RNA) where: Base-Base interactions energy: -201.740 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.130 local terms energy: -108.584727 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 6.495 (S_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: 491 Temperature: 1.028571 Total energy: -275.116344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.116344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.354146 (E_RNA) where: Base-Base interactions energy: -195.715 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.737 local terms energy: -89.902312 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -249.214894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.214894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.551431 (E_RNA) where: Base-Base interactions energy: -171.236 where: short stacking energy: -61.403 Base-Backbone interact. energy: -0.424 local terms energy: -83.892025 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -264.430167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.430167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.185657 (E_RNA) where: Base-Base interactions energy: -184.477 where: short stacking energy: -83.917 Base-Backbone interact. energy: 0.010 local terms energy: -87.718856 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -242.942858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.942858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.347791 (E_RNA) where: Base-Base interactions energy: -164.580 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.746 local terms energy: -82.021181 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -164.332243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.332243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.716305 (E_RNA) where: Base-Base interactions energy: -106.349 where: short stacking energy: -38.891 Base-Backbone interact. energy: -0.595 local terms energy: -59.771716 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: 2.258 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -205.975255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.975255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.415290 (E_RNA) where: Base-Base interactions energy: -145.391 where: short stacking energy: -55.995 Base-Backbone interact. energy: -0.873 local terms energy: -67.151174 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -327.986409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.986409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.580819 (E_RNA) where: Base-Base interactions energy: -222.493 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.558 local terms energy: -110.529785 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 5.594 (S_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: 492 Temperature: 0.964286 Total energy: -304.791394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.791394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.036797 (E_RNA) where: Base-Base interactions energy: -200.163 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.177 local terms energy: -111.696074 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 7.245 (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: 6 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -248.967112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.967112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.271634 (E_RNA) where: Base-Base interactions energy: -174.270 where: short stacking energy: -68.822 Base-Backbone interact. energy: -0.515 local terms energy: -80.486019 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -285.229845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693252 (E_RNA) where: Base-Base interactions energy: -199.798 where: short stacking energy: -84.140 Base-Backbone interact. energy: 0.462 local terms energy: -94.357109 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 8.463 (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: 5 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -244.834846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.834846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.192621 (E_RNA) where: Base-Base interactions energy: -175.530 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.314 local terms energy: -74.348753 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -243.147705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.147705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.492090 (E_RNA) where: Base-Base interactions energy: -170.241 where: short stacking energy: -75.039 Base-Backbone interact. energy: -0.289 local terms energy: -78.962535 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -213.119622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.119622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.778968 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -58.002 Base-Backbone interact. energy: -0.549 local terms energy: -81.317870 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 11.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -143.770887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.770887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.271166 (E_RNA) where: Base-Base interactions energy: -86.243 where: short stacking energy: -43.680 Base-Backbone interact. energy: -0.399 local terms energy: -58.629358 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -1.007 Dist. restrs. and SS energy: 1.500 (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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -323.924637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.924637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.631004 (E_RNA) where: Base-Base interactions energy: -226.643 where: short stacking energy: -84.434 Base-Backbone interact. energy: -0.612 local terms energy: -102.376704 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 5.706 (S_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: 493 Temperature: 0.964286 Total energy: -298.435097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.435097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.417601 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.342 local terms energy: -102.678024 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 6.983 (S_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: 493 Temperature: 1.028571 Total energy: -258.304806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.304806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640650 (E_RNA) where: Base-Base interactions energy: -189.105 where: short stacking energy: -79.474 Base-Backbone interact. energy: 0.645 local terms energy: -77.181085 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -285.465752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.465752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.513139 (E_RNA) where: Base-Base interactions energy: -195.329 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.245 local terms energy: -99.939150 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -246.711579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.711579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.505507 (E_RNA) where: Base-Base interactions energy: -172.730 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.502 local terms energy: -81.273691 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -223.151855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.151855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825139 (E_RNA) where: Base-Base interactions energy: -166.956 where: short stacking energy: -74.691 Base-Backbone interact. energy: -1.111 local terms energy: -63.758433 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -217.913475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.913475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.067044 (E_RNA) where: Base-Base interactions energy: -138.890 where: short stacking energy: -54.840 Base-Backbone interact. energy: 1.067 local terms energy: -87.243608 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -147.318760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.318760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.018241 (E_RNA) where: Base-Base interactions energy: -105.636 where: short stacking energy: -36.977 Base-Backbone interact. energy: -1.548 local terms energy: -45.834674 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: 3.351 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -312.479645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.479645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766902 (E_RNA) where: Base-Base interactions energy: -220.180 where: short stacking energy: -94.652 Base-Backbone interact. energy: -0.904 local terms energy: -97.683020 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 6.287 (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: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -312.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.463644 (E_RNA) where: Base-Base interactions energy: -220.284 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.336 local terms energy: -99.844371 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -269.350215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.350215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.921302 (E_RNA) where: Base-Base interactions energy: -184.677 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.535 local terms energy: -91.709167 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 7.571 (S_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: 494 Temperature: 1.092857 Total energy: -274.229678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.229678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.922875 (E_RNA) where: Base-Base interactions energy: -200.613 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.178 local terms energy: -82.131371 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 8.693 (S_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: 1.157143 Total energy: -245.070468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.070468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.408081 (E_RNA) where: Base-Base interactions energy: -179.514 where: short stacking energy: -72.264 Base-Backbone interact. energy: -0.488 local terms energy: -73.405411 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -1.715 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 8.338 (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: 5 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -222.194336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.194336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.171703 (E_RNA) where: Base-Base interactions energy: -139.168 where: short stacking energy: -56.179 Base-Backbone interact. energy: -1.842 local terms energy: -87.161695 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 5.977 (S_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: 494 Temperature: 1.285714 Total energy: -218.976062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.976062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.034819 (E_RNA) where: Base-Base interactions energy: -161.492 where: short stacking energy: -63.611 Base-Backbone interact. energy: 1.452 local terms energy: -69.994981 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 11.059 (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: 494 Temperature: 1.350000 Total energy: -143.228457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.228457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.788547 (E_RNA) where: Base-Base interactions energy: -92.847 where: short stacking energy: -34.116 Base-Backbone interact. energy: -0.747 local terms energy: -59.194399 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -318.819446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.819446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233938 (E_RNA) where: Base-Base interactions energy: -220.920 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.987 local terms energy: -105.327166 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 8.414 (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: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -310.279003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.279003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.525442 (E_RNA) where: Base-Base interactions energy: -211.607 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.561 local terms energy: -105.357549 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -262.770446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.770446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.464281 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -74.240 Base-Backbone interact. energy: -0.523 local terms energy: -69.174362 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 6.694 (S_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: 495 Temperature: 1.092857 Total energy: -269.319788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.319788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.549459 (E_RNA) where: Base-Base interactions energy: -199.801 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.895 local terms energy: -80.853778 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 12.230 (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: 4 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -239.134397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.134397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.939296 (E_RNA) where: Base-Base interactions energy: -166.369 where: short stacking energy: -71.040 Base-Backbone interact. energy: -0.135 local terms energy: -79.434855 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 6.805 (S_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: 495 Temperature: 1.221429 Total energy: -234.973464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.973464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.817912 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -51.542 Base-Backbone interact. energy: -0.765 local terms energy: -76.230733 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 3.844 (S_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: 495 Temperature: 1.285714 Total energy: -216.458588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.458588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.839771 (E_RNA) where: Base-Base interactions energy: -165.607 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.289 local terms energy: -64.943235 where: bonds (distance) C4'-P energy: -8.692 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -168.698934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.698934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.398731 (E_RNA) where: Base-Base interactions energy: -117.315 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.675 local terms energy: -55.408138 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -323.019079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.019079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889592 (E_RNA) where: Base-Base interactions energy: -232.254 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.551 local terms energy: -99.084885 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 8.871 (S_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: 0.964286 Total energy: -306.191651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.191651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.667701 (E_RNA) where: Base-Base interactions energy: -214.192 where: short stacking energy: -90.652 Base-Backbone interact. energy: -0.465 local terms energy: -98.010233 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -275.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.934939 (E_RNA) where: Base-Base interactions energy: -196.736 where: short stacking energy: -76.119 Base-Backbone interact. energy: 2.924 local terms energy: -95.122111 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 13.349 (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: 6 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -253.389586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.389586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.540173 (E_RNA) where: Base-Base interactions energy: -175.906 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.147 local terms energy: -87.488027 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -241.515761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.515761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.472837 (E_RNA) where: Base-Base interactions energy: -167.693 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.925 local terms energy: -78.854590 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 5.957 (S_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: 496 Temperature: 1.221429 Total energy: -263.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.314118 (E_RNA) where: Base-Base interactions energy: -180.000 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.686 local terms energy: -93.628167 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 10.842 (S_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: 496 Temperature: 1.285714 Total energy: -213.443617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.443617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.193022 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -51.513 Base-Backbone interact. energy: 0.079 local terms energy: -70.562247 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: 2.421 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 11.749 (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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -152.369129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.369129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.874360 (E_RNA) where: Base-Base interactions energy: -84.817 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.832 local terms energy: -71.224747 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 4.505 (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: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -309.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.395571 (E_RNA) where: Base-Base interactions energy: -229.155 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.253 local terms energy: -91.987125 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 11.833 (S_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: 0.964286 Total energy: -323.747637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.747637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.049835 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -102.969 Base-Backbone interact. energy: -0.791 local terms energy: -109.471800 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -267.943743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.943743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094463 (E_RNA) where: Base-Base interactions energy: -188.206 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.123 local terms energy: -92.765038 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 13.151 (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: 497 Temperature: 1.092857 Total energy: -287.934310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.934310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.301483 (E_RNA) where: Base-Base interactions energy: -215.181 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.842 local terms energy: -79.278510 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -220.430743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.329065 (E_RNA) where: Base-Base interactions energy: -156.924 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.547 local terms energy: -73.858286 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 10.898 (S_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: 497 Temperature: 1.221429 Total energy: -225.081725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.081725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.448016 (E_RNA) where: Base-Base interactions energy: -175.264 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.842 local terms energy: -61.342047 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 12.366 (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: 4 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -242.802723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.802723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.140867 (E_RNA) where: Base-Base interactions energy: -187.643 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.866 local terms energy: -68.632290 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 14.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -156.475065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.475065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.040101 (E_RNA) where: Base-Base interactions energy: -98.816 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.543 local terms energy: -59.680424 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 2.565 (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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -317.320701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.320701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.528133 (E_RNA) where: Base-Base interactions energy: -215.382 where: short stacking energy: -92.103 Base-Backbone interact. energy: -1.216 local terms energy: -107.929447 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 7.207 (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: 8 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -306.299574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.299574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.095139 (E_RNA) where: Base-Base interactions energy: -209.713 where: short stacking energy: -84.144 Base-Backbone interact. energy: 0.366 local terms energy: -105.748830 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -292.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.547988 (E_RNA) where: Base-Base interactions energy: -220.660 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.186 local terms energy: -78.701553 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 6.854 (S_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: 498 Temperature: 1.092857 Total energy: -268.950114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.950114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.512429 (E_RNA) where: Base-Base interactions energy: -193.035 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.429 local terms energy: -85.047840 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -246.726129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.726129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.907433 (E_RNA) where: Base-Base interactions energy: -184.595 where: short stacking energy: -73.083 Base-Backbone interact. energy: -0.342 local terms energy: -73.970133 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 12.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -230.408266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.408266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.104608 (E_RNA) where: Base-Base interactions energy: -153.826 where: short stacking energy: -63.805 Base-Backbone interact. energy: -0.380 local terms energy: -83.898181 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 7.696 (S_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: 498 Temperature: 1.285714 Total energy: -259.315278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.082039 (E_RNA) where: Base-Base interactions energy: -189.759 where: short stacking energy: -69.106 Base-Backbone interact. energy: -1.000 local terms energy: -79.322324 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -159.218526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.218526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440871 (E_RNA) where: Base-Base interactions energy: -107.121 where: short stacking energy: -43.030 Base-Backbone interact. energy: 0.825 local terms energy: -59.144874 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 6.222 (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: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -327.962443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.227506 (E_RNA) where: Base-Base interactions energy: -230.389 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.406 local terms energy: -104.431931 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 7.265 (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: 8 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -304.475365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.475365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.641318 (E_RNA) where: Base-Base interactions energy: -220.303 where: short stacking energy: -89.843 Base-Backbone interact. energy: 0.039 local terms energy: -95.377100 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 11.166 (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: 499 Temperature: 1.028571 Total energy: -306.447682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.447682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.554337 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -77.158 Base-Backbone interact. energy: -1.542 local terms energy: -83.873465 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 6.107 (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: 499 Temperature: 1.092857 Total energy: -239.262241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.262241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.819469 (E_RNA) where: Base-Base interactions energy: -174.581 where: short stacking energy: -69.551 Base-Backbone interact. energy: -0.697 local terms energy: -73.542333 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -255.662708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.662708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.534473 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.206 local terms energy: -76.223817 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 12.872 (S_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: 499 Temperature: 1.221429 Total energy: -262.746851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.746851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.238398 (E_RNA) where: Base-Base interactions energy: -193.768 where: short stacking energy: -68.603 Base-Backbone interact. energy: 3.637 local terms energy: -83.107162 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 10.492 (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: 5 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -228.561767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.176886 (E_RNA) where: Base-Base interactions energy: -163.903 where: short stacking energy: -77.506 Base-Backbone interact. energy: 1.562 local terms energy: -71.835472 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 5.615 (S_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: 499 Temperature: 1.350000 Total energy: -169.624985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.624985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.396760 (E_RNA) where: Base-Base interactions energy: -105.999 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.696 local terms energy: -66.700873 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 3.772 (S_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: 500 Temperature: 0.900000 Total energy: -326.698847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.698847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.897850 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.596 local terms energy: -108.386742 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 6.199 (S_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: 500 Temperature: 0.964286 Total energy: -321.976930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.976930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.736684 (E_RNA) where: Base-Base interactions energy: -234.009 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.862 local terms energy: -98.865386 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 11.760 (S_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: 500 Temperature: 1.028571 Total energy: -298.276649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.276649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094870 (E_RNA) where: Base-Base interactions energy: -218.400 where: short stacking energy: -71.531 Base-Backbone interact. energy: -1.530 local terms energy: -85.163907 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 6.818 (S_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: 500 Temperature: 1.092857 Total energy: -245.902838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.902838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.040946 (E_RNA) where: Base-Base interactions energy: -185.772 where: short stacking energy: -79.931 Base-Backbone interact. energy: 0.133 local terms energy: -75.401619 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 15.138 (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: 500 Temperature: 1.157143 Total energy: -269.071831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.071831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457304 (E_RNA) where: Base-Base interactions energy: -196.128 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.111 local terms energy: -82.218526 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 9.385 (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: 500 Temperature: 1.221429 Total energy: -258.556719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.556719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.980133 (E_RNA) where: Base-Base interactions energy: -192.332 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.531 local terms energy: -74.116978 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 8.423 (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: 5 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -230.700319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.700319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.874423 (E_RNA) where: Base-Base interactions energy: -164.029 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.911 local terms energy: -73.935124 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 8.174 (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: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -179.231116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.231116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.629018 (E_RNA) where: Base-Base interactions energy: -114.710 where: short stacking energy: -47.710 Base-Backbone interact. energy: 0.098 local terms energy: -67.017235 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 2.398 (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: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -316.822367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.822367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.603579 (E_RNA) where: Base-Base interactions energy: -230.924 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.243 local terms energy: -92.436397 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -327.712707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.774366 (E_RNA) where: Base-Base interactions energy: -234.965 where: short stacking energy: -96.750 Base-Backbone interact. energy: -0.758 local terms energy: -101.051230 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -296.555976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.555976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.274643 (E_RNA) where: Base-Base interactions energy: -217.135 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.032 local terms energy: -86.107639 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -264.242179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.242179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.600516 (E_RNA) where: Base-Base interactions energy: -195.926 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.470 local terms energy: -76.204695 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 8.358 (S_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: 501 Temperature: 1.157143 Total energy: -242.576071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.576071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.623405 (E_RNA) where: Base-Base interactions energy: -172.075 where: short stacking energy: -64.802 Base-Backbone interact. energy: -1.101 local terms energy: -79.447380 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 10.047 (S_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: 501 Temperature: 1.221429 Total energy: -280.102537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.236678 (E_RNA) where: Base-Base interactions energy: -199.951 where: short stacking energy: -89.165 Base-Backbone interact. energy: -1.367 local terms energy: -85.918934 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -242.747222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.747222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.147754 (E_RNA) where: Base-Base interactions energy: -174.717 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.329 local terms energy: -74.101499 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -165.227066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.227066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.928881 (E_RNA) where: Base-Base interactions energy: -95.391 where: short stacking energy: -47.351 Base-Backbone interact. energy: -0.774 local terms energy: -71.763653 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 2374223 moves confirmed later: 2663238 all moves confirmed: 5037461 percent of confirmed moves: 6.296826 current total energy: -304.143378 recalc. total energy: -304.143378 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1585094 moves confirmed later: 1693706 all moves confirmed: 3278800 percent of confirmed moves: 4.098500 current total energy: -300.922428 recalc. total energy: -300.922428 replica 6 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1746533 moves confirmed later: 1909120 all moves confirmed: 3655653 percent of confirmed moves: 4.569566 current total energy: -257.116043 recalc. total energy: -257.116043 replica 4 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1855629 moves confirmed later: 2086549 all moves confirmed: 3942178 percent of confirmed moves: 4.927722 current total energy: -209.196516 recalc. total energy: -209.196516 replica 2 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1925899 moves confirmed later: 2173947 all moves confirmed: 4099846 percent of confirmed moves: 5.124808 current total energy: -232.005035 recalc. total energy: -232.005035 replica 1 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1945782 moves confirmed later: 2179469 all moves confirmed: 4125251 percent of confirmed moves: 5.156564 current total energy: -229.246885 recalc. total energy: -229.246885 replica 5 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 2338430 moves confirmed later: 2614530 all moves confirmed: 4952960 percent of confirmed moves: 6.191200 current total energy: -161.351901 recalc. total energy: -161.351901 replica 3 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 2200327 moves confirmed later: 2488527 all moves confirmed: 4688854 percent of confirmed moves: 5.861067 current total energy: -98.116779 recalc. total energy: -98.116779 out arg RESULTS//1/8fza-199b0101_01 Time of doing 800000 iterations: 409.875 seconds